N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

C22H26FN5O2S — CID 123141632

IUPACN-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCC1COCC1(/N=C(\N)C(C)(C)C)c1cc(NC(=O)c2cn3ccsc3n2)ccc1F
InChIInChI=1S/C22H26FN5O2S/c1-13-11-30-12-22(13,27-19(24)21(2,3)4)15-9-14(5-6-16(15)23)25-18(29)17-10-28-7-8-31-20(28)26-17/h5-10,13H,11-12H2,1-4H3,(H2,24,27)(H,25,29)
InChIKeyZHIVAWNCCCUSNQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.05
Rot. Bonds4

About N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (PubChem CID 123141632) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
PubChem CID123141632
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC NameN-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCC1COCC1(/N=C(\N)C(C)(C)C)c1cc(NC(=O)c2cn3ccsc3n2)ccc1F
InChIInChI=1S/C22H26FN5O2S/c1-13-11-30-12-22(13,27-19(24)21(2,3)4)15-9-14(5-6-16(15)23)25-18(29)17-10-28-7-8-31-20(28)26-17/h5-10,13H,11-12H2,1-4H3,(H2,24,27)(H,25,29)
InChIKeyZHIVAWNCCCUSNQ-UHFFFAOYSA-N
XLogP4.05
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 123475676
N-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 130283677
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-3-methoxypropanamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-2-methyl-1,3-benzoxazole-6-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162166805
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 58118826
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide
CID 70258875
N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 123883139
N-[3-(3,4-dimethyloxolan-3-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 123510810
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-6-bromo-5-fluoropyridine-2-carboxamide
CID 146223023
N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The IUPAC name of N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (CID 123141632) is N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.
What is the SMILES notation for N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The canonical SMILES for N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is CC1COCC1(/N=C(\N)C(C)(C)C)c1cc(NC(=O)c2cn3ccsc3n2)ccc1F.
What is the InChIKey of N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The InChIKey is ZHIVAWNCCCUSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-13-11-30-12-22(13,27-19(24)21(2,3)4)15-9-14(5-6-16(15)23)25-18(29)17-10-28-7-8-31-20(28)26-17/h5-10,13H,11-12H2,1-4H3,(H2,24,27)(H,25,29).
What are the key properties of N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is sourced from PubChem (CID 123141632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).