1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid

C19H24ClN5O4S — CID 86762049

IUPAC1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C4(C(=O)O)CC4)cs3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C19H24ClN5O4S/c1-3-10-14(20)24-15(21-10)16(26)22-11-4-7-25(8-12(11)29-2)18-23-13(9-30-18)19(5-6-19)17(27)28/h9,11-12H,3-8H2,1-2H3,(H,21,24)(H,22,26)(H,27,28)/t11-,12+/m0/s1
InChIKeyQIUCJTBKLGKTRN-NWDGAFQWSA-N
MW453.95 g/mol
LogP2.22
Rot. Bonds7

About 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid

1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 86762049) has the molecular formula C19H24ClN5O4S and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID86762049
Molecular FormulaC19H24ClN5O4S
Molecular Weight453.95 g/mol
Exact Mass453.12
IUPAC Name1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C4(C(=O)O)CC4)cs3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C19H24ClN5O4S/c1-3-10-14(20)24-15(21-10)16(26)22-11-4-7-25(8-12(11)29-2)18-23-13(9-30-18)19(5-6-19)17(27)28/h9,11-12H,3-8H2,1-2H3,(H,21,24)(H,22,26)(H,27,28)/t11-,12+/m0/s1
InChIKeyQIUCJTBKLGKTRN-NWDGAFQWSA-N
XLogP2.22
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid (CID 86762049) is 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid is CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C4(C(=O)O)CC4)cs3)C[C@H]2OC)nc1Cl.
What is the InChIKey of 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is QIUCJTBKLGKTRN-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H24ClN5O4S/c1-3-10-14(20)24-15(21-10)16(26)22-11-4-7-25(8-12(11)29-2)18-23-13(9-30-18)19(5-6-19)17(27)28/h9,11-12H,3-8H2,1-2H3,(H,21,24)(H,22,26)(H,27,28)/t11-,12+/m0/s1.
What are the key properties of 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 453.95 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86762049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).