6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C28H41ClN6O3S — CID 56646976

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCNC(=O)CCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C28H41ClN6O3S/c1-19-16-24(29)33-21(3)26(19)27(37)31-12-7-20(2)34-13-8-23(9-14-34)35(17-22-10-15-39-18-22)28(38)32-11-5-6-25(36)30-4/h10,15-16,18,20,23H,5-9,11-14,17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t20-/m1/s1
InChIKeyHFMINNRJWTYEAA-HXUWFJFHSA-N
MW577.20 g/mol
LogP4.12
Rot. Bonds12

About 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 56646976) has the molecular formula C28H41ClN6O3S and a molecular weight of 577.20 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID56646976
Molecular FormulaC28H41ClN6O3S
Molecular Weight577.20 g/mol
Exact Mass576.26
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCNC(=O)CCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C28H41ClN6O3S/c1-19-16-24(29)33-21(3)26(19)27(37)31-12-7-20(2)34-13-8-23(9-14-34)35(17-22-10-15-39-18-22)28(38)32-11-5-6-25(36)30-4/h10,15-16,18,20,23H,5-9,11-14,17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t20-/m1/s1
InChIKeyHFMINNRJWTYEAA-HXUWFJFHSA-N
XLogP4.12
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.20
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15940799
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(2-oxooxazolidin-3-yl)acetyl]-(3-thienylmethyl)amino]-1-piperidyl]butyl]pyridine-3-carboxamide
CID 15940800
6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15940801
6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15941083
2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-pyridine-3-carboxamide
CID 15941086
2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-pyridine-3-carboxamide
CID 15941255
6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 57384005
6-chloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 57384006
2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-1-oxido-pyridin-1-ium-3-carboxamide
CID 59458061
N2-isopropyl-N5-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4,6-dimethyl-pyridine-2,5-dicarboxamide
CID 59458228
6-chloro-N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 59458247

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 56646976) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is CNC(=O)CCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is HFMINNRJWTYEAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H41ClN6O3S/c1-19-16-24(29)33-21(3)26(19)27(37)31-12-7-20(2)34-13-8-23(9-14-34)35(17-22-10-15-39-18-22)28(38)32-11-5-6-25(36)30-4/h10,15-16,18,20,23H,5-9,11-14,17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t20-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 577.20 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[4-(methylamino)-4-oxobutyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 56646976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).