N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C30H36ClN7O2S — CID 59458230

IUPACN-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C30H36ClN7O2S/c1-19-16-26(31)33-21(3)27(19)28(39)32-12-8-20(2)37-13-9-23(10-14-37)38(17-22-11-15-41-18-22)30(40)36-29-34-24-6-4-5-7-25(24)35-29/h4-7,11,15-16,18,20,23H,8-10,12-14,17H2,1-3H3,(H,32,39)(H2,34,35,36,40)/t20-/m1/s1
InChIKeyGYUUYMMPDFHCBI-HXUWFJFHSA-N
MW594.19 g/mol
LogP6.00
Rot. Bonds9

About N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 59458230) has the molecular formula C30H36ClN7O2S and a molecular weight of 594.19 g/mol. Its IUPAC name is N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
PubChem CID59458230
Molecular FormulaC30H36ClN7O2S
Molecular Weight594.19 g/mol
Exact Mass593.23
IUPAC NameN-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C30H36ClN7O2S/c1-19-16-26(31)33-21(3)27(19)28(39)32-12-8-20(2)37-13-9-23(10-14-37)38(17-22-11-15-41-18-22)30(40)36-29-34-24-6-4-5-7-25(24)35-29/h4-7,11,15-16,18,20,23H,8-10,12-14,17H2,1-3H3,(H,32,39)(H2,34,35,36,40)/t20-/m1/s1
InChIKeyGYUUYMMPDFHCBI-HXUWFJFHSA-N
XLogP6.00
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.19
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 59458230) is N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is GYUUYMMPDFHCBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36ClN7O2S/c1-19-16-26(31)33-21(3)27(19)28(39)32-12-8-20(2)37-13-9-23(10-14-37)38(17-22-11-15-41-18-22)30(40)36-29-34-24-6-4-5-7-25(24)35-29/h4-7,11,15-16,18,20,23H,8-10,12-14,17H2,1-3H3,(H,32,39)(H2,34,35,36,40)/t20-/m1/s1.
What are the key properties of N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 594.19 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[1H-benzimidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 59458230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).