N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide

C28H29N5OS — CID 90686694

IUPACN-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
SMILESCc1cccc(-c2nc(CNC(=O)c3cccnc3)sc2-c2ccnc(NC3CCCCC3)c2)c1
InChIInChI=1S/C28H29N5OS/c1-19-7-5-8-20(15-19)26-27(21-12-14-30-24(16-21)32-23-10-3-2-4-11-23)35-25(33-26)18-31-28(34)22-9-6-13-29-17-22/h5-9,12-17,23H,2-4,10-11,18H2,1H3,(H,30,32)(H,31,34)
InChIKeyRDAHCBKJNDUBMH-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.25
Rot. Bonds7

About N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide

N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 90686694) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
PubChem CID90686694
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC NameN-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
SMILESCc1cccc(-c2nc(CNC(=O)c3cccnc3)sc2-c2ccnc(NC3CCCCC3)c2)c1
InChIInChI=1S/C28H29N5OS/c1-19-7-5-8-20(15-19)26-27(21-12-14-30-24(16-21)32-23-10-3-2-4-11-23)35-25(33-26)18-31-28(34)22-9-6-13-29-17-22/h5-9,12-17,23H,2-4,10-11,18H2,1H3,(H,30,32)(H,31,34)
InChIKeyRDAHCBKJNDUBMH-UHFFFAOYSA-N
XLogP6.25
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide (CID 90686694) is N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide is Cc1cccc(-c2nc(CNC(=O)c3cccnc3)sc2-c2ccnc(NC3CCCCC3)c2)c1.
What is the InChIKey of N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is RDAHCBKJNDUBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-19-7-5-8-20(15-19)26-27(21-12-14-30-24(16-21)32-23-10-3-2-4-11-23)35-25(33-26)18-31-28(34)22-9-6-13-29-17-22/h5-9,12-17,23H,2-4,10-11,18H2,1H3,(H,30,32)(H,31,34).
What are the key properties of N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(cyclohexylamino)-4-pyridinyl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90686694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).