4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C19H21ClN6O2S2 — CID 41002917

IUPAC4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1csc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)n1
InChIInChI=1S/C19H21ClN6O2S2/c1-10-9-29-18(21-10)23-16(27)12(3)30-19-25-24-15(26(19)4)11(2)22-17(28)13-5-7-14(20)8-6-13/h5-9,11-12H,1-4H3,(H,22,28)(H,21,23,27)/t11-,12-/m1/s1
InChIKeyXWVZNWQCRIZECW-VXGBXAGGSA-N
MW465.00 g/mol
LogP3.84
Rot. Bonds7

About 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 41002917) has the molecular formula C19H21ClN6O2S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID41002917
Molecular FormulaC19H21ClN6O2S2
Molecular Weight465.00 g/mol
Exact Mass464.09
IUPAC Name4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1csc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)n1
InChIInChI=1S/C19H21ClN6O2S2/c1-10-9-29-18(21-10)23-16(27)12(3)30-19-25-24-15(26(19)4)11(2)22-17(28)13-5-7-14(20)8-6-13/h5-9,11-12H,1-4H3,(H,22,28)(H,21,23,27)/t11-,12-/m1/s1
InChIKeyXWVZNWQCRIZECW-VXGBXAGGSA-N
XLogP3.84
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990102
(2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41019981
N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 41002929
4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40990289
2-fluoro-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3383377
2-(2,5-dichlorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 47267214
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126359999
N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 41008481
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126365734

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 41002917) is 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1csc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)n1.
What is the InChIKey of 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is XWVZNWQCRIZECW-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H21ClN6O2S2/c1-10-9-29-18(21-10)23-16(27)12(3)30-19-25-24-15(26(19)4)11(2)22-17(28)13-5-7-14(20)8-6-13/h5-9,11-12H,1-4H3,(H,22,28)(H,21,23,27)/t11-,12-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 465.00 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 41002917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).