N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide

C20H23N5OS — CID 9024989

IUPACN-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
SMILESCC(C)(C)NC(=O)CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N5OS/c1-20(2,3)25-15(26)11-22-18-16-13-7-4-8-14(13)27-19(16)24-17(23-18)12-6-5-9-21-10-12/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyMCYYWRCQELMDLA-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.57
Rot. Bonds4

About N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide

N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide (PubChem CID 9024989) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
PubChem CID9024989
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
SMILESCC(C)(C)NC(=O)CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N5OS/c1-20(2,3)25-15(26)11-22-18-16-13-7-4-8-14(13)27-19(16)24-17(23-18)12-6-5-9-21-10-12/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyMCYYWRCQELMDLA-UHFFFAOYSA-N
XLogP3.57
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide with MolForge

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Related Compounds

N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9024985
N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 17414846
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148
N-(3-methylsulfanylpropyl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133304965
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133290069
(2R)-N-propyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanamide
CID 40952476
10-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30226027
N-[2-(cyclohexen-1-yl)ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963526
N-[(1,5-dimethylpyrazol-4-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133405693
methyl 3-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]piperidine-1-carboxylate
CID 133275699
2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133325293

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
The IUPAC name of N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide (CID 9024989) is N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide is CC(C)(C)NC(=O)CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3.
What is the InChIKey of N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
The InChIKey is MCYYWRCQELMDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-20(2,3)25-15(26)11-22-18-16-13-7-4-8-14(13)27-19(16)24-17(23-18)12-6-5-9-21-10-12/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide has a molecular weight of 381.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide is sourced from PubChem (CID 9024989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).