N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide

C27H38FN5O3S — CID 58997695

IUPACN-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2C[C@@H](N(C)C(C)=O)CC[C@H]2CN(C)CCCc2ccc(F)cc2)nc1C
InChIInChI=1S/C27H38FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-15-23(33(5)19(3)35)13-10-21(24)16-32(4)14-6-7-20-8-11-22(28)12-9-20/h8-9,11-12,21,23-24H,6-7,10,13-16H2,1-5H3,(H2,29,30,31,36)/t21-,23-,24+/m0/s1
InChIKeyVLWSCGUXENHEMJ-OEMFJLHTSA-N
MW531.70 g/mol
LogP4.49
Rot. Bonds10

About N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide

N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide (PubChem CID 58997695) has the molecular formula C27H38FN5O3S and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide
PubChem CID58997695
Molecular FormulaC27H38FN5O3S
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC NameN-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2C[C@@H](N(C)C(C)=O)CC[C@H]2CN(C)CCCc2ccc(F)cc2)nc1C
InChIInChI=1S/C27H38FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-15-23(33(5)19(3)35)13-10-21(24)16-32(4)14-6-7-20-8-11-22(28)12-9-20/h8-9,11-12,21,23-24H,6-7,10,13-16H2,1-5H3,(H2,29,30,31,36)/t21-,23-,24+/m0/s1
InChIKeyVLWSCGUXENHEMJ-OEMFJLHTSA-N
XLogP4.49
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide?
The IUPAC name of N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide (CID 58997695) is N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide is CC(=O)c1sc(NC(=O)N[C@@H]2C[C@@H](N(C)C(C)=O)CC[C@H]2CN(C)CCCc2ccc(F)cc2)nc1C.
What is the InChIKey of N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide?
The InChIKey is VLWSCGUXENHEMJ-OEMFJLHTSA-N. The full InChI is InChI=1S/C27H38FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-15-23(33(5)19(3)35)13-10-21(24)16-32(4)14-6-7-20-8-11-22(28)12-9-20/h8-9,11-12,21,23-24H,6-7,10,13-16H2,1-5H3,(H2,29,30,31,36)/t21-,23-,24+/m0/s1.
What are the key properties of N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide?
N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide has a molecular weight of 531.70 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S)-3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 58997695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).