2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H27ClN6O3S — CID 59615413

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCN[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C19H27ClN6O3S/c1-4-7-21-13-9-26(19-22-10(3)14(30-19)18(28)29)8-6-12(13)24-17(27)16-23-11(5-2)15(20)25-16/h12-13,21H,4-9H2,1-3H3,(H,23,25)(H,24,27)(H,28,29)/t12-,13+/m1/s1
InChIKeyNOSYUQPZDFVIFK-OLZOCXBDSA-N
MW454.98 g/mol
LogP2.47
Rot. Bonds8

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

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59615413) has the molecular formula C19H27ClN6O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59615413
Molecular FormulaC19H27ClN6O3S
Molecular Weight454.98 g/mol
Exact Mass454.16
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCN[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C19H27ClN6O3S/c1-4-7-21-13-9-26(19-22-10(3)14(30-19)18(28)29)8-6-12(13)24-17(27)16-23-11(5-2)15(20)25-16/h12-13,21H,4-9H2,1-3H3,(H,23,25)(H,24,27)(H,28,29)/t12-,13+/m1/s1
InChIKeyNOSYUQPZDFVIFK-OLZOCXBDSA-N
XLogP2.47
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-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-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59615413) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCN[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NOSYUQPZDFVIFK-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H27ClN6O3S/c1-4-7-21-13-9-26(19-22-10(3)14(30-19)18(28)29)8-6-12(13)24-17(27)16-23-11(5-2)15(20)25-16/h12-13,21H,4-9H2,1-3H3,(H,23,25)(H,24,27)(H,28,29)/t12-,13+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 454.98 g/mol, XLogP of 2.47, 8 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-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).