N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide

C24H27N7O2S — CID 74221664

IUPACN-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1
InChIInChI=1S/C24H27N7O2S/c1-25-22(32)6-4-2-3-5-19(30-24(33)21-14-26-15-34-21)23-27-13-20(29-23)17-9-7-16(8-10-17)18-11-12-28-31-18/h7-15,19H,2-6H2,1H3,(H,25,32)(H,27,29)(H,28,31)(H,30,33)/t19-/m0/s1
InChIKeyUFQDUCIOZJEAJB-IBGZPJMESA-N
MW477.59 g/mol
LogP4.09
Rot. Bonds11

About N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (PubChem CID 74221664) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
PubChem CID74221664
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC NameN-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1
InChIInChI=1S/C24H27N7O2S/c1-25-22(32)6-4-2-3-5-19(30-24(33)21-14-26-15-34-21)23-27-13-20(29-23)17-9-7-16(8-10-17)18-11-12-28-31-18/h7-15,19H,2-6H2,1H3,(H,25,32)(H,27,29)(H,28,31)(H,30,33)/t19-/m0/s1
InChIKeyUFQDUCIOZJEAJB-IBGZPJMESA-N
XLogP4.09
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (CID 74221664) is N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1.
What is the InChIKey of N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is UFQDUCIOZJEAJB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-25-22(32)6-4-2-3-5-19(30-24(33)21-14-26-15-34-21)23-27-13-20(29-23)17-9-7-16(8-10-17)18-11-12-28-31-18/h7-15,19H,2-6H2,1H3,(H,25,32)(H,27,29)(H,28,31)(H,30,33)/t19-/m0/s1.
What are the key properties of N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 74221664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).