N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide

C35H47ClN6O3S — CID 142354492

IUPACN-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)C[C@@H]2C(=O)NCc2ccc3[nH]cc(Cl)c3c2)s1
InChIInChI=1S/C35H47ClN6O3S/c1-22-18-39-34(46-22)33(44)41-30-14-15-42(21-27(30)32(43)38-19-24-12-13-29-26(16-24)28(36)20-37-29)35(45)31(17-23-8-4-2-5-9-23)40-25-10-6-3-7-11-25/h12-13,16,18,20,23,25,27,30-31,37,40H,2-11,14-15,17,19,21H2,1H3,(H,38,43)(H,41,44)/t27-,30+,31+/m0/s1
InChIKeyKWPACCMRRRHMPE-LXLYTFERSA-N
MW667.32 g/mol
LogP6.11
Rot. Bonds10

About N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide

N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide (PubChem CID 142354492) has the molecular formula C35H47ClN6O3S and a molecular weight of 667.32 g/mol. Its IUPAC name is N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide
PubChem CID142354492
Molecular FormulaC35H47ClN6O3S
Molecular Weight667.32 g/mol
Exact Mass666.31
IUPAC NameN-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)C[C@@H]2C(=O)NCc2ccc3[nH]cc(Cl)c3c2)s1
InChIInChI=1S/C35H47ClN6O3S/c1-22-18-39-34(46-22)33(44)41-30-14-15-42(21-27(30)32(43)38-19-24-12-13-29-26(16-24)28(36)20-37-29)35(45)31(17-23-8-4-2-5-9-23)40-25-10-6-3-7-11-25/h12-13,16,18,20,23,25,27,30-31,37,40H,2-11,14-15,17,19,21H2,1H3,(H,38,43)(H,41,44)/t27-,30+,31+/m0/s1
InChIKeyKWPACCMRRRHMPE-LXLYTFERSA-N
XLogP6.11
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.32
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide (CID 142354492) is N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide is Cc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)C[C@@H]2C(=O)NCc2ccc3[nH]cc(Cl)c3c2)s1.
What is the InChIKey of N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is KWPACCMRRRHMPE-LXLYTFERSA-N. The full InChI is InChI=1S/C35H47ClN6O3S/c1-22-18-39-34(46-22)33(44)41-30-14-15-42(21-27(30)32(43)38-19-24-12-13-29-26(16-24)28(36)20-37-29)35(45)31(17-23-8-4-2-5-9-23)40-25-10-6-3-7-11-25/h12-13,16,18,20,23,25,27,30-31,37,40H,2-11,14-15,17,19,21H2,1H3,(H,38,43)(H,41,44)/t27-,30+,31+/m0/s1.
What are the key properties of N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide?
N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 667.32 g/mol, XLogP of 6.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[(3-chloro-1H-indol-5-yl)methylcarbamoyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperidin-4-yl]-5-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 142354492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).