N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C20H20N6O2S — CID 72548095

IUPACN,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCN(C)C(=O)C1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1
InChIInChI=1S/C20H20N6O2S/c1-26(2)19(27)10-3-5-13-12(7-10)16-17(21-9-22-18(16)24-13)23-11-4-6-14-15(8-11)29-20(28)25-14/h4,6,8-10H,3,5,7H2,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyCZBCLYNEHJHCCS-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.80
Rot. Bonds3

About N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 72548095) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID72548095
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCN(C)C(=O)C1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1
InChIInChI=1S/C20H20N6O2S/c1-26(2)19(27)10-3-5-13-12(7-10)16-17(21-9-22-18(16)24-13)23-11-4-6-14-15(8-11)29-20(28)25-14/h4,6,8-10H,3,5,7H2,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyCZBCLYNEHJHCCS-UHFFFAOYSA-N
XLogP2.80
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide with MolForge

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Related Compounds

(6S)-N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062117
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014995
6-[[7-[3-[ethyl(methyl)amino]azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420183
N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 161204224
6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 123550445
(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118061896
6-[[7-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014550
6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014681
[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-propan-2-ylcarbamate
CID 121407850
3-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]propanoic acid
CID 123328618
4-methyl-N-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 123397417
N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159993014

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 72548095) is N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CN(C)C(=O)C1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1.
What is the InChIKey of N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is CZBCLYNEHJHCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-26(2)19(27)10-3-5-13-12(7-10)16-17(21-9-22-18(16)24-13)23-11-4-6-14-15(8-11)29-20(28)25-14/h4,6,8-10H,3,5,7H2,1-2H3,(H,25,28)(H2,21,22,23,24).
What are the key properties of N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 72548095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).