N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide

C33H34N6O5S — CID 87180163

IUPACN,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N(C)C)cc3)ccc1[C@@H]2C(C)(C)C(=O)Nc1ncc(C(=O)N2CCOCC2)s1
InChIInChI=1S/C33H34N6O5S/c1-19-6-11-22-26(33(2,3)31(42)37-32-34-18-25(45-32)30(41)39-14-16-43-17-15-39)23-12-13-24(36-28(23)44-27(22)35-19)20-7-9-21(10-8-20)29(40)38(4)5/h6-13,18,26H,14-17H2,1-5H3,(H,34,37,42)/t26-/m1/s1
InChIKeyQOOJPUIORIKFQC-AREMUKBSSA-N
MW626.74 g/mol
LogP4.99
Rot. Bonds6

About N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide

N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide (PubChem CID 87180163) has the molecular formula C33H34N6O5S and a molecular weight of 626.74 g/mol. Its IUPAC name is N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
PubChem CID87180163
Molecular FormulaC33H34N6O5S
Molecular Weight626.74 g/mol
Exact Mass626.23
IUPAC NameN,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N(C)C)cc3)ccc1[C@@H]2C(C)(C)C(=O)Nc1ncc(C(=O)N2CCOCC2)s1
InChIInChI=1S/C33H34N6O5S/c1-19-6-11-22-26(33(2,3)31(42)37-32-34-18-25(45-32)30(41)39-14-16-43-17-15-39)23-12-13-24(36-28(23)44-27(22)35-19)20-7-9-21(10-8-20)29(40)38(4)5/h6-13,18,26H,14-17H2,1-5H3,(H,34,37,42)/t26-/m1/s1
InChIKeyQOOJPUIORIKFQC-AREMUKBSSA-N
XLogP4.99
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide with MolForge

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Related Compounds

2-[(5S)-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,2,4-thiadiazol-5-yl)propanamide
CID 57618177
2-[(5S)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide
CID 57618192
N-(5-cyano-1,3-thiazol-2-yl)-2-[(5S)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
CID 57618238
2-[(5S)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfinyl-1,3-thiazol-2-yl)propanamide
CID 57618448
2-[(5S)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfonyl-1,3-thiazol-2-yl)propanamide
CID 57618464
2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 58091567
4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 88892865
2-[(5S)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-(5-methanimidoyl-1,3-thiazol-2-yl)-2-methylpropanamide
CID 136074619
2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide
CID 76626908
6-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 92621780
2-(2-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)-2-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24951472
2-(5H-chromeno[2,3-b]pyridin-5-yl)-2-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24956107

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide (CID 87180163) is N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide is Cc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N(C)C)cc3)ccc1[C@@H]2C(C)(C)C(=O)Nc1ncc(C(=O)N2CCOCC2)s1.
What is the InChIKey of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The InChIKey is QOOJPUIORIKFQC-AREMUKBSSA-N. The full InChI is InChI=1S/C33H34N6O5S/c1-19-6-11-22-26(33(2,3)31(42)37-32-34-18-25(45-32)30(41)39-14-16-43-17-15-39)23-12-13-24(36-28(23)44-27(22)35-19)20-7-9-21(10-8-20)29(40)38(4)5/h6-13,18,26H,14-17H2,1-5H3,(H,34,37,42)/t26-/m1/s1.
What are the key properties of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide has a molecular weight of 626.74 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide is sourced from PubChem (CID 87180163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).