2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide

C20H26ClN4O2S+ — CID 9108335

IUPAC2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(C[NH+]2CCCC2)cs1
InChIInChI=1S/C20H25ClN4O2S/c1-13(2)17(23-18(26)15-7-3-4-8-16(15)21)19(27)24-20-22-14(12-28-20)11-25-9-5-6-10-25/h3-4,7-8,12-13,17H,5-6,9-11H2,1-2H3,(H,23,26)(H,22,24,27)/p+1/t17-/m0/s1
InChIKeyJEXGMLLKONADOO-KRWDZBQOSA-O
MW421.97 g/mol
LogP2.37
Rot. Bonds7

About 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide

2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide (PubChem CID 9108335) has the molecular formula C20H26ClN4O2S+ and a molecular weight of 421.97 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide
PubChem CID9108335
Molecular FormulaC20H26ClN4O2S+
Molecular Weight421.97 g/mol
Exact Mass421.15
IUPAC Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(C[NH+]2CCCC2)cs1
InChIInChI=1S/C20H25ClN4O2S/c1-13(2)17(23-18(26)15-7-3-4-8-16(15)21)19(27)24-20-22-14(12-28-20)11-25-9-5-6-10-25/h3-4,7-8,12-13,17H,5-6,9-11H2,1-2H3,(H,23,26)(H,22,24,27)/p+1/t17-/m0/s1
InChIKeyJEXGMLLKONADOO-KRWDZBQOSA-O
XLogP2.37
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide (CID 9108335) is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(C[NH+]2CCCC2)cs1.
What is the InChIKey of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide?
The InChIKey is JEXGMLLKONADOO-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H25ClN4O2S/c1-13(2)17(23-18(26)15-7-3-4-8-16(15)21)19(27)24-20-22-14(12-28-20)11-25-9-5-6-10-25/h3-4,7-8,12-13,17H,5-6,9-11H2,1-2H3,(H,23,26)(H,22,24,27)/p+1/t17-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide?
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide has a molecular weight of 421.97 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 9108335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).