N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide

C35H40FN3O5S — CID 59984562

IUPACN-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1)c1ccc(OCc2ccccc2)cc1OCC1CC1
InChIInChI=1S/C35H40FN3O5S/c36-25-18-31(35(37-20-25)44-28-14-16-45-17-15-28)34(41)39-27-10-8-26(9-11-27)38-33(40)30-13-12-29(19-32(30)43-22-24-6-7-24)42-21-23-4-2-1-3-5-23/h1-5,12-13,18-20,24,26-28H,6-11,14-17,21-22H2,(H,38,40)(H,39,41)
InChIKeyGPIGOERFKKPCEX-UHFFFAOYSA-N
MW633.79 g/mol
LogP6.33
Rot. Bonds12

About N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide

N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide (PubChem CID 59984562) has the molecular formula C35H40FN3O5S and a molecular weight of 633.79 g/mol. Its IUPAC name is N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide
PubChem CID59984562
Molecular FormulaC35H40FN3O5S
Molecular Weight633.79 g/mol
Exact Mass633.27
IUPAC NameN-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1)c1ccc(OCc2ccccc2)cc1OCC1CC1
InChIInChI=1S/C35H40FN3O5S/c36-25-18-31(35(37-20-25)44-28-14-16-45-17-15-28)34(41)39-27-10-8-26(9-11-27)38-33(40)30-13-12-29(19-32(30)43-22-24-6-7-24)42-21-23-4-2-1-3-5-23/h1-5,12-13,18-20,24,26-28H,6-11,14-17,21-22H2,(H,38,40)(H,39,41)
InChIKeyGPIGOERFKKPCEX-UHFFFAOYSA-N
XLogP6.33
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclohexyloxy-N-(4-methylcyclohexyl)-4-phenylmethoxybenzamide;1-[5-fluoro-2-(thian-4-yloxy)-3-pyridinyl]ethanone;propane
CID 142991985
5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 11156359
N-[4-[(2,4-dihydroxybenzoyl)amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 58689278
5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 11387227
N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide
CID 58689294
5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 142992000
5-fluoro-2-(4-fluorophenoxy)-N-[4-[(3-hydroxyphenyl)methylcarbamoylamino]cyclohexyl]pyridine-3-carboxamide
CID 10006011
4-amino-N-cyclopentyl-2-phenylmethoxybenzamide
CID 146035949
tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 59984567
5-N-cyclopropyl-3-N-methyl-2-phenylmethoxypyridine-3,5-dicarboxamide
CID 126648449
N-[4-[(2,5-dihydroxybenzoyl)amino]cyclohexyl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 10005507
[2-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-2-oxoethyl]azanium chloride
CID 158441058

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide (CID 59984562) is N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide is O=C(NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1)c1ccc(OCc2ccccc2)cc1OCC1CC1.
What is the InChIKey of N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide?
The InChIKey is GPIGOERFKKPCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O5S/c36-25-18-31(35(37-20-25)44-28-14-16-45-17-15-28)34(41)39-27-10-8-26(9-11-27)38-33(40)30-13-12-29(19-32(30)43-22-24-6-7-24)42-21-23-4-2-1-3-5-23/h1-5,12-13,18-20,24,26-28H,6-11,14-17,21-22H2,(H,38,40)(H,39,41).
What are the key properties of N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide?
N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide has a molecular weight of 633.79 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(cyclopropylmethoxy)-4-phenylmethoxybenzoyl]amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 59984562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).