N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide

C26H30N4O4S — CID 46935024

IUPACN-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3csc(C)n3)c2)o1)C1CCCCC1
InChIInChI=1S/C26H30N4O4S/c1-16-29-20(15-35-16)24(31)28-14-17-7-6-10-19(13-17)21-11-12-22(34-21)25(32)30-23(26(33)27-2)18-8-4-3-5-9-18/h6-7,10-13,15,18,23H,3-5,8-9,14H2,1-2H3,(H,27,33)(H,28,31)(H,30,32)/t23-/m1/s1
InChIKeyWCMRNSFGFNNKLJ-HSZRJFAPSA-N
MW494.62 g/mol
LogP4.07
Rot. Bonds8

About N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 46935024) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID46935024
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3csc(C)n3)c2)o1)C1CCCCC1
InChIInChI=1S/C26H30N4O4S/c1-16-29-20(15-35-16)24(31)28-14-17-7-6-10-19(13-17)21-11-12-22(34-21)25(32)30-23(26(33)27-2)18-8-4-3-5-9-18/h6-7,10-13,15,18,23H,3-5,8-9,14H2,1-2H3,(H,27,33)(H,28,31)(H,30,32)/t23-/m1/s1
InChIKeyWCMRNSFGFNNKLJ-HSZRJFAPSA-N
XLogP4.07
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 46935024) is N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3csc(C)n3)c2)o1)C1CCCCC1.
What is the InChIKey of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is WCMRNSFGFNNKLJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16-29-20(15-35-16)24(31)28-14-17-7-6-10-19(13-17)21-11-12-22(34-21)25(32)30-23(26(33)27-2)18-8-4-3-5-9-18/h6-7,10-13,15,18,23H,3-5,8-9,14H2,1-2H3,(H,27,33)(H,28,31)(H,30,32)/t23-/m1/s1.
What are the key properties of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46935024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).