(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

C25H22N6O2S — CID 118062117

IUPAC(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
SMILESO=C(NCc1ccccc1)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1
InChIInChI=1S/C25H22N6O2S/c32-24(26-12-14-4-2-1-3-5-14)15-6-8-18-17(10-15)21-22(27-13-28-23(21)30-18)29-16-7-9-19-20(11-16)34-25(33)31-19/h1-5,7,9,11,13,15H,6,8,10,12H2,(H,26,32)(H,31,33)(H2,27,28,29,30)/t15-/m0/s1
InChIKeyIYRQMDAWGAJYAX-HNNXBMFYSA-N
MW470.56 g/mol
LogP4.03
Rot. Bonds5

About (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

(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 (PubChem CID 118062117) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118062117
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name(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
SMILESO=C(NCc1ccccc1)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1
InChIInChI=1S/C25H22N6O2S/c32-24(26-12-14-4-2-1-3-5-14)15-6-8-18-17(10-15)21-22(27-13-28-23(21)30-18)29-16-7-9-19-20(11-16)34-25(33)31-19/h1-5,7,9,11,13,15H,6,8,10,12H2,(H,26,32)(H,31,33)(H2,27,28,29,30)/t15-/m0/s1
InChIKeyIYRQMDAWGAJYAX-HNNXBMFYSA-N
XLogP4.03
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014660
(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118061896
N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide
CID 163560565
N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159993014
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
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
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
N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118987693
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
4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695336
4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride
CID 118061317

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccccc1)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1.
What is the InChIKey of (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?
The InChIKey is IYRQMDAWGAJYAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c32-24(26-12-14-4-2-1-3-5-14)15-6-8-18-17(10-15)21-22(27-13-28-23(21)30-18)29-16-7-9-19-20(11-16)34-25(33)31-19/h1-5,7,9,11,13,15H,6,8,10,12H2,(H,26,32)(H,31,33)(H2,27,28,29,30)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118062117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).