N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

C24H30ClN7O5S — CID 155543712

IUPACN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)CO)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C24H30ClN7O5S/c1-31-8-7-16-18(11-31)38-23(29-16)22(36)28-17-9-13(24(37)32(2)12-33)3-5-15(17)27-20(34)21(35)30-19-6-4-14(25)10-26-19/h4,6,10,13,15,17,33H,3,5,7-9,11-12H2,1-2H3,(H,27,34)(H,28,36)(H,26,30,35)/t13-,15-,17+/m0/s1
InChIKeyPLNLONVCUKZPEM-JLJPHGGASA-N
MW564.07 g/mol
LogP0.61
Rot. Bonds6

About N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (PubChem CID 155543712) has the molecular formula C24H30ClN7O5S and a molecular weight of 564.07 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
PubChem CID155543712
Molecular FormulaC24H30ClN7O5S
Molecular Weight564.07 g/mol
Exact Mass563.17
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)CO)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C24H30ClN7O5S/c1-31-8-7-16-18(11-31)38-23(29-16)22(36)28-17-9-13(24(37)32(2)12-33)3-5-15(17)27-20(34)21(35)30-19-6-4-14(25)10-26-19/h4,6,10,13,15,17,33H,3,5,7-9,11-12H2,1-2H3,(H,27,34)(H,28,36)(H,26,30,35)/t13-,15-,17+/m0/s1
InChIKeyPLNLONVCUKZPEM-JLJPHGGASA-N
XLogP0.61
TPSA156.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (CID 155543712) is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)CO)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
The InChIKey is PLNLONVCUKZPEM-JLJPHGGASA-N. The full InChI is InChI=1S/C24H30ClN7O5S/c1-31-8-7-16-18(11-31)38-23(29-16)22(36)28-17-9-13(24(37)32(2)12-33)3-5-15(17)27-20(34)21(35)30-19-6-4-14(25)10-26-19/h4,6,10,13,15,17,33H,3,5,7-9,11-12H2,1-2H3,(H,27,34)(H,28,36)(H,26,30,35)/t13-,15-,17+/m0/s1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide has a molecular weight of 564.07 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is sourced from PubChem (CID 155543712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).