N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide

C29H36N6O2S — CID 87762473

IUPACN-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide
SMILESCc1ccc(NC(=O)N(C2CCCCC2)N(C=O)C2CCCCC2)cc1N(c1cccnc1)c1nccs1
InChIInChI=1S/C29H36N6O2S/c1-22-14-15-23(19-27(22)34(29-31-17-18-38-29)26-13-8-16-30-20-26)32-28(37)35(25-11-6-3-7-12-25)33(21-36)24-9-4-2-5-10-24/h8,13-21,24-25H,2-7,9-12H2,1H3,(H,32,37)
InChIKeyNVMVLXYGWIDFCV-UHFFFAOYSA-N
MW532.71 g/mol
LogP7.19
Rot. Bonds8

About N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide

N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide (PubChem CID 87762473) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide
PubChem CID87762473
Molecular FormulaC29H36N6O2S
Molecular Weight532.71 g/mol
Exact Mass532.26
IUPAC NameN-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide
SMILESCc1ccc(NC(=O)N(C2CCCCC2)N(C=O)C2CCCCC2)cc1N(c1cccnc1)c1nccs1
InChIInChI=1S/C29H36N6O2S/c1-22-14-15-23(19-27(22)34(29-31-17-18-38-29)26-13-8-16-30-20-26)32-28(37)35(25-11-6-3-7-12-25)33(21-36)24-9-4-2-5-10-24/h8,13-21,24-25H,2-7,9-12H2,1H3,(H,32,37)
InChIKeyNVMVLXYGWIDFCV-UHFFFAOYSA-N
XLogP7.19
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide?
The IUPAC name of N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide (CID 87762473) is N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide.
What is the SMILES notation for N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide?
The canonical SMILES for N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide is Cc1ccc(NC(=O)N(C2CCCCC2)N(C=O)C2CCCCC2)cc1N(c1cccnc1)c1nccs1.
What is the InChIKey of N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide?
The InChIKey is NVMVLXYGWIDFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S/c1-22-14-15-23(19-27(22)34(29-31-17-18-38-29)26-13-8-16-30-20-26)32-28(37)35(25-11-6-3-7-12-25)33(21-36)24-9-4-2-5-10-24/h8,13-21,24-25H,2-7,9-12H2,1H3,(H,32,37).
What are the key properties of N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide?
N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide has a molecular weight of 532.71 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[cyclohexyl-[[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]carbamoyl]amino]formamide is sourced from PubChem (CID 87762473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).