6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C30H38ClN5O4S — CID 71594347

IUPAC6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccc(C(O)O)cc2)CC1
InChIInChI=1S/C30H38ClN5O4S/c1-19-16-26(31)33-21(3)27(19)28(37)32-12-8-20(2)35-13-9-25(10-14-35)36(17-22-11-15-41-18-22)30(40)34-24-6-4-23(5-7-24)29(38)39/h4-7,11,15-16,18,20,25,29,38-39H,8-10,12-14,17H2,1-3H3,(H,32,37)(H,34,40)/t20-/m1/s1
InChIKeyBLWVWNLFIQIMGM-HXUWFJFHSA-N
MW600.19 g/mol
LogP5.10
Rot. Bonds10

About 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 71594347) has the molecular formula C30H38ClN5O4S and a molecular weight of 600.19 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID71594347
Molecular FormulaC30H38ClN5O4S
Molecular Weight600.19 g/mol
Exact Mass599.23
IUPAC Name6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccc(C(O)O)cc2)CC1
InChIInChI=1S/C30H38ClN5O4S/c1-19-16-26(31)33-21(3)27(19)28(37)32-12-8-20(2)35-13-9-25(10-14-35)36(17-22-11-15-41-18-22)30(40)34-24-6-4-23(5-7-24)29(38)39/h4-7,11,15-16,18,20,25,29,38-39H,8-10,12-14,17H2,1-3H3,(H,32,37)(H,34,40)/t20-/m1/s1
InChIKeyBLWVWNLFIQIMGM-HXUWFJFHSA-N
XLogP5.10
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.19
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[[[1-[(1R)-3-[(6-chloro-2,4-dimethyl-pyridine-3-carbonyl)amino]-1-methyl-propyl]-4-piperidyl]-(3-thienylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 15940498
3-[[[1-[(1R)-3-[(6-chloro-2,4-dimethyl-pyridine-3-carbonyl)amino]-1-methyl-propyl]-4-piperidyl]-(3-thienylmethyl)carbamoyl]amino]propanoic acid
CID 56646974
4-[[[1-[(1R)-3-[(6-chloro-2,4-dimethyl-pyridine-3-carbonyl)amino]-1-methyl-propyl]-4-piperidyl]-(3-thienylmethyl)carbamoyl]amino]butanoic acid
CID 56646975
5-[[[1-[(1R)-3-[(6-chloro-2,4-dimethyl-pyridine-3-carbonyl)amino]-1-methyl-propyl]-4-piperidyl]-(3-thienylmethyl)carbamoyl]amino]pentanoic acid
CID 56647019
methyl 5-[[[1-[(1R)-3-[(6-chloro-2,4-dimethyl-pyridine-3-carbonyl)amino]-1-methyl-propyl]-4-piperidyl]-(3-thienylmethyl)carbamoyl]amino]pentanoate
CID 56647020
methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
CID 15940349
4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
CID 15940350
3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
CID 15940497
N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
CID 15941663
ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
CID 15942496
Methyl 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate
CID 25025485
5-[[[1-[1-(6-Chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 25025486

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 71594347) is 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccc(C(O)O)cc2)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is BLWVWNLFIQIMGM-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H38ClN5O4S/c1-19-16-26(31)33-21(3)27(19)28(37)32-12-8-20(2)35-13-9-25(10-14-35)36(17-22-11-15-41-18-22)30(40)34-24-6-4-23(5-7-24)29(38)39/h4-7,11,15-16,18,20,25,29,38-39H,8-10,12-14,17H2,1-3H3,(H,32,37)(H,34,40)/t20-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 600.19 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[[4-(dihydroxymethyl)phenyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 71594347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).