N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide

C32H48FN5O3S — CID 142442789

IUPACN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C1CCN(CCF)CC1)C1CCCCC1
InChIInChI=1S/C32H48FN5O3S/c1-4-29(39)35-26(19-30-36-25-11-10-24(21(2)3)18-28(25)42-30)32(41)37-27(22-8-6-5-7-9-22)20-34-31(40)23-12-15-38(16-13-23)17-14-33/h10-11,18,21-23,26-27H,4-9,12-17,19-20H2,1-3H3,(H,34,40)(H,35,39)(H,37,41)/t26-,27+/m0/s1
InChIKeyKAKSDYLLRMLHMN-RRPNLBNLSA-N
MW601.83 g/mol
LogP4.72
Rot. Bonds13

About N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide

N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide (PubChem CID 142442789) has the molecular formula C32H48FN5O3S and a molecular weight of 601.83 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide
PubChem CID142442789
Molecular FormulaC32H48FN5O3S
Molecular Weight601.83 g/mol
Exact Mass601.35
IUPAC NameN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C1CCN(CCF)CC1)C1CCCCC1
InChIInChI=1S/C32H48FN5O3S/c1-4-29(39)35-26(19-30-36-25-11-10-24(21(2)3)18-28(25)42-30)32(41)37-27(22-8-6-5-7-9-22)20-34-31(40)23-12-15-38(16-13-23)17-14-33/h10-11,18,21-23,26-27H,4-9,12-17,19-20H2,1-3H3,(H,34,40)(H,35,39)(H,37,41)/t26-,27+/m0/s1
InChIKeyKAKSDYLLRMLHMN-RRPNLBNLSA-N
XLogP4.72
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.83
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11444632
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11227031
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
(2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646610
H-Arg-Gln-Phe-Arg-benzothiazol-2-yl
CID 118720339
(3S,6S,8aR)-6-amino-N-((S)-1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)-6-benzyl-5-oxo-octahydroindolizine-3-carboxamide
CID 444469

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide (CID 142442789) is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C1CCN(CCF)CC1)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide?
The InChIKey is KAKSDYLLRMLHMN-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H48FN5O3S/c1-4-29(39)35-26(19-30-36-25-11-10-24(21(2)3)18-28(25)42-30)32(41)37-27(22-8-6-5-7-9-22)20-34-31(40)23-12-15-38(16-13-23)17-14-33/h10-11,18,21-23,26-27H,4-9,12-17,19-20H2,1-3H3,(H,34,40)(H,35,39)(H,37,41)/t26-,27+/m0/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide?
N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide has a molecular weight of 601.83 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-1-(2-fluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 142442789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).