(2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide

C21H28N6O4S2 — CID 25177875

IUPAC(2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NC1CCCCC1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
InChIInChI=1S/C21H28N6O4S2/c1-13(2)19(20(28)23-14-6-4-3-5-7-14)27-11-15(25-26-27)12-31-16-8-9-17-18(10-16)32-21(24-17)33(22,29)30/h8-11,13-14,19H,3-7,12H2,1-2H3,(H,23,28)(H2,22,29,30)/t19-/m0/s1
InChIKeyNYGANDAYOVWINM-IBGZPJMESA-N
MW492.63 g/mol
LogP2.76
Rot. Bonds8

About (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide

(2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (PubChem CID 25177875) has the molecular formula C21H28N6O4S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
PubChem CID25177875
Molecular FormulaC21H28N6O4S2
Molecular Weight492.63 g/mol
Exact Mass492.16
IUPAC Name(2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NC1CCCCC1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
InChIInChI=1S/C21H28N6O4S2/c1-13(2)19(20(28)23-14-6-4-3-5-7-14)27-11-15(25-26-27)12-31-16-8-9-17-18(10-16)32-21(24-17)33(22,29)30/h8-11,13-14,19H,3-7,12H2,1-2H3,(H,23,28)(H2,22,29,30)/t19-/m0/s1
InChIKeyNYGANDAYOVWINM-IBGZPJMESA-N
XLogP2.76
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (CID 25177875) is (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is CC(C)[C@@H](C(=O)NC1CCCCC1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.
What is the InChIKey of (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?
The InChIKey is NYGANDAYOVWINM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N6O4S2/c1-13(2)19(20(28)23-14-6-4-3-5-7-14)27-11-15(25-26-27)12-31-16-8-9-17-18(10-16)32-21(24-17)33(22,29)30/h8-11,13-14,19H,3-7,12H2,1-2H3,(H,23,28)(H2,22,29,30)/t19-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?
(2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide has a molecular weight of 492.63 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is sourced from PubChem (CID 25177875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).