2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile

C17H19N5OS — CID 129386263

IUPAC2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile
SMILESCc1cc(Nc2cc(N[C@@H]3CCCCNC3=O)ccc2C#N)sn1
InChIInChI=1S/C17H19N5OS/c1-11-8-16(24-22-11)21-15-9-13(6-5-12(15)10-18)20-14-4-2-3-7-19-17(14)23/h5-6,8-9,14,20-21H,2-4,7H2,1H3,(H,19,23)/t14-/m1/s1
InChIKeyOOCHXIGEHWFZOG-CQSZACIVSA-N
MW341.44 g/mol
LogP3.15
Rot. Bonds4

About 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile

2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile (PubChem CID 129386263) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile
PubChem CID129386263
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile
SMILESCc1cc(Nc2cc(N[C@@H]3CCCCNC3=O)ccc2C#N)sn1
InChIInChI=1S/C17H19N5OS/c1-11-8-16(24-22-11)21-15-9-13(6-5-12(15)10-18)20-14-4-2-3-7-19-17(14)23/h5-6,8-9,14,20-21H,2-4,7H2,1H3,(H,19,23)/t14-/m1/s1
InChIKeyOOCHXIGEHWFZOG-CQSZACIVSA-N
XLogP3.15
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile?
The IUPAC name of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile (CID 129386263) is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile is Cc1cc(Nc2cc(N[C@@H]3CCCCNC3=O)ccc2C#N)sn1.
What is the InChIKey of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile?
The InChIKey is OOCHXIGEHWFZOG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-11-8-16(24-22-11)21-15-9-13(6-5-12(15)10-18)20-14-4-2-3-7-19-17(14)23/h5-6,8-9,14,20-21H,2-4,7H2,1H3,(H,19,23)/t14-/m1/s1.
What are the key properties of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile?
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile has a molecular weight of 341.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile is sourced from PubChem (CID 129386263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).