N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C20H20BrN3O2S — CID 55887760

IUPACN-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)N(Cc1ccccn1)c1ccc(Br)cc1)CS2
InChIInChI=1S/C20H20BrN3O2S/c1-20-10-9-18(25)24(20)17(13-27-20)19(26)23(12-15-4-2-3-11-22-15)16-7-5-14(21)6-8-16/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyBNVITXUSUBQYIW-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.83
Rot. Bonds4

About N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55887760) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55887760
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC NameN-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)N(Cc1ccccn1)c1ccc(Br)cc1)CS2
InChIInChI=1S/C20H20BrN3O2S/c1-20-10-9-18(25)24(20)17(13-27-20)19(26)23(12-15-4-2-3-11-22-15)16-7-5-14(21)6-8-16/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyBNVITXUSUBQYIW-UHFFFAOYSA-N
XLogP3.83
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47004474
N-[2-(2-fluorophenoxy)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51241659
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55333887
2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 95303661
2-(pyrimidin-2-ylamino)ethyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 95303659
N-[(5-chlorothiophen-2-yl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51177693
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822536
7a-methyl-5-oxo-N-(quinolin-8-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71936011
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822941
4,4-difluoro-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 122156566
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55887760) is N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)N(Cc1ccccn1)c1ccc(Br)cc1)CS2.
What is the InChIKey of N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is BNVITXUSUBQYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-20-10-9-18(25)24(20)17(13-27-20)19(26)23(12-15-4-2-3-11-22-15)16-7-5-14(21)6-8-16/h2-8,11,17H,9-10,12-13H2,1H3.
What are the key properties of N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 446.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55887760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).