N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide

C26H29FN4O2S — CID 123481589

IUPACN-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide
SMILESCNC(O)c1c(-c2ccc(F)cc2)nc2sc(-c3cc(C(=O)N(C)C(C)(C)C)ccc3C)cn12
InChIInChI=1S/C26H29FN4O2S/c1-15-7-8-17(24(33)30(6)26(2,3)4)13-19(15)20-14-31-22(23(32)28-5)21(29-25(31)34-20)16-9-11-18(27)12-10-16/h7-14,23,28,32H,1-6H3
InChIKeyYWTQUSCASXPYIP-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.26
Rot. Bonds5

About N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide

N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide (PubChem CID 123481589) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide
PubChem CID123481589
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC NameN-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide
SMILESCNC(O)c1c(-c2ccc(F)cc2)nc2sc(-c3cc(C(=O)N(C)C(C)(C)C)ccc3C)cn12
InChIInChI=1S/C26H29FN4O2S/c1-15-7-8-17(24(33)30(6)26(2,3)4)13-19(15)20-14-31-22(23(32)28-5)21(29-25(31)34-20)16-9-11-18(27)12-10-16/h7-14,23,28,32H,1-6H3
InChIKeyYWTQUSCASXPYIP-UHFFFAOYSA-N
XLogP5.26
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572256
2-[5-(tert-butylcarbamoyl)-2-methylphenyl]-6-(4-chlorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572950
2-[2-chloro-5-(2-phenylpropan-2-ylcarbamoyl)phenyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572144
2-(4-fluorophenyl)-N,7-dimethyl-6-[2-methyl-5-(2-phenylpropan-2-ylcarbamoyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 59233804
3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid
CID 59233833
6-(4-fluorophenyl)-N-methyl-2-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572034
N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 121031541
tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate
CID 66763708
3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylbenzoic acid
CID 108801089
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 119266982
(E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 51352581
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide?
The IUPAC name of N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide (CID 123481589) is N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide?
The canonical SMILES for N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide is CNC(O)c1c(-c2ccc(F)cc2)nc2sc(-c3cc(C(=O)N(C)C(C)(C)C)ccc3C)cn12.
What is the InChIKey of N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide?
The InChIKey is YWTQUSCASXPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-15-7-8-17(24(33)30(6)26(2,3)4)13-19(15)20-14-31-22(23(32)28-5)21(29-25(31)34-20)16-9-11-18(27)12-10-16/h7-14,23,28,32H,1-6H3.
What are the key properties of N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide?
N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide has a molecular weight of 480.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[6-(4-fluorophenyl)-5-[hydroxy(methylamino)methyl]imidazo[2,1-b][1,3]thiazol-2-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 123481589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).