N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C20H24N6O2S — CID 171909493

IUPACN-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2cccnc2[nH]1)c1nc(C(=O)N2CCCN(C)CC2)cs1
InChIInChI=1S/C20H24N6O2S/c1-13(22-18(27)15-11-14-5-3-6-21-17(14)23-15)19-24-16(12-29-19)20(28)26-8-4-7-25(2)9-10-26/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,21,23)(H,22,27)/t13-/m0/s1
InChIKeyUYZPUXFGIKLRMI-ZDUSSCGKSA-N
MW412.52 g/mol
LogP2.29
Rot. Bonds4

About N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 171909493) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID171909493
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2cccnc2[nH]1)c1nc(C(=O)N2CCCN(C)CC2)cs1
InChIInChI=1S/C20H24N6O2S/c1-13(22-18(27)15-11-14-5-3-6-21-17(14)23-15)19-24-16(12-29-19)20(28)26-8-4-7-25(2)9-10-26/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,21,23)(H,22,27)/t13-/m0/s1
InChIKeyUYZPUXFGIKLRMI-ZDUSSCGKSA-N
XLogP2.29
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
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1-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 110694205
formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
CID 172896885
2-[1-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374402
(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114
4-(4-methylpiperazine-1-carbonyl)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109084145
4-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-N-ethylpiperazine-1-carboxamide
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CID 171913671
(2-hydrazinyl-3-pyridinyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62234639
2-[1-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373640
2-[1-[(2-methylpyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106752684
2-[1-[(1-methylpiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374686

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 171909493) is N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is C[C@H](NC(=O)c1cc2cccnc2[nH]1)c1nc(C(=O)N2CCCN(C)CC2)cs1.
What is the InChIKey of N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is UYZPUXFGIKLRMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-13(22-18(27)15-11-14-5-3-6-21-17(14)23-15)19-24-16(12-29-19)20(28)26-8-4-7-25(2)9-10-26/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,21,23)(H,22,27)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 171909493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).