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

C24H26N6O2S2 — CID 74222110

IUPACN-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3cscn3)cc2)[nH]1
InChIInChI=1S/C24H26N6O2S2/c1-25-22(31)6-4-2-3-5-18(30-24(32)21-12-26-14-34-21)23-27-11-19(29-23)16-7-9-17(10-8-16)20-13-33-15-28-20/h7-15,18H,2-6H2,1H3,(H,25,31)(H,27,29)(H,30,32)/t18-/m0/s1
InChIKeySKPOFHNZJWZCMX-SFHVURJKSA-N
MW494.65 g/mol
LogP4.82
Rot. Bonds11

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

N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (PubChem CID 74222110) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
PubChem CID74222110
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC NameN-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3cscn3)cc2)[nH]1
InChIInChI=1S/C24H26N6O2S2/c1-25-22(31)6-4-2-3-5-18(30-24(32)21-12-26-14-34-21)23-27-11-19(29-23)16-7-9-17(10-8-16)20-13-33-15-28-20/h7-15,18H,2-6H2,1H3,(H,25,31)(H,27,29)(H,30,32)/t18-/m0/s1
InChIKeySKPOFHNZJWZCMX-SFHVURJKSA-N
XLogP4.82
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
CID 155289405
Imidazo[2,1-b]thiazole-5-carboxamide,6-methyl-N-[(3R)-1-[[2-methyl-5-(3-methylphenyl)-4-thiazolyl]carbonyl]-3-piperidinyl]-
CID 24808511
(S)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-(thiazole-5-carboxamido)heptanoic acid
CID 44574099
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 69382972
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
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221752
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221754
N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221755
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221756
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221848

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (CID 74222110) is N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-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-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3cscn3)cc2)[nH]1.
What is the InChIKey of N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SKPOFHNZJWZCMX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-25-22(31)6-4-2-3-5-18(30-24(32)21-12-26-14-34-21)23-27-11-19(29-23)16-7-9-17(10-8-16)20-13-33-15-28-20/h7-15,18H,2-6H2,1H3,(H,25,31)(H,27,29)(H,30,32)/t18-/m0/s1.
What are the key properties of N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 494.65 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 74222110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).