N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide

C23H28ClN7O4S — CID 16661115

IUPACN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CNCC3)C1
InChIInChI=1S/C23H28ClN7O4S/c1-31(2)23(35)12-3-5-14(27-19(32)20(33)30-18-6-4-13(24)10-26-18)16(9-12)28-21(34)22-29-15-7-8-25-11-17(15)36-22/h4,6,10,12,14,16,25H,3,5,7-9,11H2,1-2H3,(H,27,32)(H,28,34)(H,26,30,33)/t12-,14-,16+/m0/s1
InChIKeyGMRJAYKIRXDGFT-DUVNUKRYSA-N
MW534.04 g/mol
LogP0.95
Rot. Bonds5

About N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide (PubChem CID 16661115) has the molecular formula C23H28ClN7O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide
PubChem CID16661115
Molecular FormulaC23H28ClN7O4S
Molecular Weight534.04 g/mol
Exact Mass533.16
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CNCC3)C1
InChIInChI=1S/C23H28ClN7O4S/c1-31(2)23(35)12-3-5-14(27-19(32)20(33)30-18-6-4-13(24)10-26-18)16(9-12)28-21(34)22-29-15-7-8-25-11-17(15)36-22/h4,6,10,12,14,16,25H,3,5,7-9,11H2,1-2H3,(H,27,32)(H,28,34)(H,26,30,33)/t12-,14-,16+/m0/s1
InChIKeyGMRJAYKIRXDGFT-DUVNUKRYSA-N
XLogP0.95
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide (CID 16661115) is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide is CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CNCC3)C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide?
The InChIKey is GMRJAYKIRXDGFT-DUVNUKRYSA-N. The full InChI is InChI=1S/C23H28ClN7O4S/c1-31(2)23(35)12-3-5-14(27-19(32)20(33)30-18-6-4-13(24)10-26-18)16(9-12)28-21(34)22-29-15-7-8-25-11-17(15)36-22/h4,6,10,12,14,16,25H,3,5,7-9,11H2,1-2H3,(H,27,32)(H,28,34)(H,26,30,33)/t12-,14-,16+/m0/s1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide has a molecular weight of 534.04 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide is sourced from PubChem (CID 16661115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).