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

C17H21N5O2S — CID 129386817

IUPAC2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H]3CCCCNC3=O)ccc2C(N)=O)sn1
InChIInChI=1S/C17H21N5O2S/c1-10-8-15(25-22-10)21-14-9-11(5-6-12(14)16(18)23)20-13-4-2-3-7-19-17(13)24/h5-6,8-9,13,20-21H,2-4,7H2,1H3,(H2,18,23)(H,19,24)/t13-/m0/s1
InChIKeyCGISCFSCCGPNQN-ZDUSSCGKSA-N
MW359.46 g/mol
LogP2.37
Rot. Bonds5

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

2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide (PubChem CID 129386817) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide
PubChem CID129386817
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H]3CCCCNC3=O)ccc2C(N)=O)sn1
InChIInChI=1S/C17H21N5O2S/c1-10-8-15(25-22-10)21-14-9-11(5-6-12(14)16(18)23)20-13-4-2-3-7-19-17(13)24/h5-6,8-9,13,20-21H,2-4,7H2,1H3,(H2,18,23)(H,19,24)/t13-/m0/s1
InChIKeyCGISCFSCCGPNQN-ZDUSSCGKSA-N
XLogP2.37
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.37
H-Bond Donors ≤ 54
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-[[(3S)-2-oxoazepan-3-yl]amino]benzamide?
The IUPAC name of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide (CID 129386817) is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide.
What is the SMILES notation for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide?
The canonical SMILES for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide is Cc1cc(Nc2cc(N[C@H]3CCCCNC3=O)ccc2C(N)=O)sn1.
What is the InChIKey of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide?
The InChIKey is CGISCFSCCGPNQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-10-8-15(25-22-10)21-14-9-11(5-6-12(14)16(18)23)20-13-4-2-3-7-19-17(13)24/h5-6,8-9,13,20-21H,2-4,7H2,1H3,(H2,18,23)(H,19,24)/t13-/m0/s1.
What are the key properties of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide?
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide has a molecular weight of 359.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 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-[[(3S)-2-oxoazepan-3-yl]amino]benzamide is sourced from PubChem (CID 129386817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).