4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide

C17H22ClN5O3S — CID 59615478

IUPAC4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide
SMILESCCO[C@H]1CN(C(=O)c2cscn2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C17H22ClN5O3S/c1-3-10-14(18)22-15(20-10)16(24)21-11-5-6-23(7-13(11)26-4-2)17(25)12-8-27-9-19-12/h8-9,11,13H,3-7H2,1-2H3,(H,20,22)(H,21,24)/t11-,13+/m1/s1
InChIKeyIJVDMTFLFXVNKZ-YPMHNXCESA-N
MW411.92 g/mol
LogP2.13
Rot. Bonds6

About 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide

4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide (PubChem CID 59615478) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide
PubChem CID59615478
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC Name4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide
SMILESCCO[C@H]1CN(C(=O)c2cscn2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C17H22ClN5O3S/c1-3-10-14(18)22-15(20-10)16(24)21-11-5-6-23(7-13(11)26-4-2)17(25)12-8-27-9-19-12/h8-9,11,13H,3-7H2,1-2H3,(H,20,22)(H,21,24)/t11-,13+/m1/s1
InChIKeyIJVDMTFLFXVNKZ-YPMHNXCESA-N
XLogP2.13
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
CID 44129248
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 59615415
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 59615440
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 59615466
4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide
CID 59615470
2-[2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 59615475
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 60135829
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60135834
4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide
CID 60135851
2-[[2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 60135859
2-[(3S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 60135879

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide (CID 59615478) is 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide is CCO[C@H]1CN(C(=O)c2cscn2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide?
The InChIKey is IJVDMTFLFXVNKZ-YPMHNXCESA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-3-10-14(18)22-15(20-10)16(24)21-11-5-6-23(7-13(11)26-4-2)17(25)12-8-27-9-19-12/h8-9,11,13H,3-7H2,1-2H3,(H,20,22)(H,21,24)/t11-,13+/m1/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide?
4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide has a molecular weight of 411.92 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 59615478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).