2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid

C24H31ClN6O3S — CID 50917984

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc4cccc(C(=O)O)c4s3)C[C@@H]2NCCC(C)C)nc1Cl
InChIInChI=1S/C24H31ClN6O3S/c1-4-15-20(25)30-21(27-15)22(32)28-16-9-11-31(12-18(16)26-10-8-13(2)3)24-29-17-7-5-6-14(23(33)34)19(17)35-24/h5-7,13,16,18,26H,4,8-12H2,1-3H3,(H,27,30)(H,28,32)(H,33,34)/t16-,18+/m1/s1
InChIKeyKRPGMXZFPMAWOT-AEFFLSMTSA-N
MW519.07 g/mol
LogP3.95
Rot. Bonds9

About 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid (PubChem CID 50917984) has the molecular formula C24H31ClN6O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
PubChem CID50917984
Molecular FormulaC24H31ClN6O3S
Molecular Weight519.07 g/mol
Exact Mass518.19
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc4cccc(C(=O)O)c4s3)C[C@@H]2NCCC(C)C)nc1Cl
InChIInChI=1S/C24H31ClN6O3S/c1-4-15-20(25)30-21(27-15)22(32)28-16-9-11-31(12-18(16)26-10-8-13(2)3)24-29-17-7-5-6-14(23(33)34)19(17)35-24/h5-7,13,16,18,26H,4,8-12H2,1-3H3,(H,27,30)(H,28,32)(H,33,34)/t16-,18+/m1/s1
InChIKeyKRPGMXZFPMAWOT-AEFFLSMTSA-N
XLogP3.95
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid (CID 50917984) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc4cccc(C(=O)O)c4s3)C[C@@H]2NCCC(C)C)nc1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is KRPGMXZFPMAWOT-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H31ClN6O3S/c1-4-15-20(25)30-21(27-15)22(32)28-16-9-11-31(12-18(16)26-10-8-13(2)3)24-29-17-7-5-6-14(23(33)34)19(17)35-24/h5-7,13,16,18,26H,4,8-12H2,1-3H3,(H,27,30)(H,28,32)(H,33,34)/t16-,18+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 519.07 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 50917984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).