3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide

C30H26N6O4S3 — CID 140673634

IUPAC3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
SMILESCSc1nn2cc(-c3nc4c(OC[C@H]5CCCN5C(=O)[C@H](c5ccccc5)c5ccsc5C(N)=O)cccc4o3)nc2s1
InChIInChI=1S/C30H26N6O4S3/c1-41-30-34-36-15-20(32-29(36)43-30)27-33-24-21(10-5-11-22(24)40-27)39-16-18-9-6-13-35(18)28(38)23(17-7-3-2-4-8-17)19-12-14-42-25(19)26(31)37/h2-5,7-8,10-12,14-15,18,23H,6,9,13,16H2,1H3,(H2,31,37)/t18-,23-/m1/s1
InChIKeyKKQMWKIFPQVSKZ-WZONZLPQSA-N
MW630.78 g/mol
LogP5.68
Rot. Bonds9

About 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide

3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 140673634) has the molecular formula C30H26N6O4S3 and a molecular weight of 630.78 g/mol. Its IUPAC name is 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
PubChem CID140673634
Molecular FormulaC30H26N6O4S3
Molecular Weight630.78 g/mol
Exact Mass630.12
IUPAC Name3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
SMILESCSc1nn2cc(-c3nc4c(OC[C@H]5CCCN5C(=O)[C@H](c5ccccc5)c5ccsc5C(N)=O)cccc4o3)nc2s1
InChIInChI=1S/C30H26N6O4S3/c1-41-30-34-36-15-20(32-29(36)43-30)27-33-24-21(10-5-11-22(24)40-27)39-16-18-9-6-13-35(18)28(38)23(17-7-3-2-4-8-17)19-12-14-42-25(19)26(31)37/h2-5,7-8,10-12,14-15,18,23H,6,9,13,16H2,1H3,(H2,31,37)/t18-,23-/m1/s1
InChIKeyKKQMWKIFPQVSKZ-WZONZLPQSA-N
XLogP5.68
TPSA128.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

Bms-986141
CID 72188743
2-Methoxy-6-(6-methoxy-4-((2-phenylthiazol-4-yl)methoxy)benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 71769562
4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide
CID 72189039
6-[4-[(2-Ethyl-1,3-thiazol-4-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 89878694
4-[4-[[6-Methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]benzamide
CID 89878842
[4-[4-[[6-Methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 89878899
2-Methoxy-6-[6-methoxy-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 117981395
2-Methoxy-6-[6-methoxy-4-[[2-(thian-4-yl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 117981404
3-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide
CID 117981411
4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylbenzamide
CID 117981412
(3,3-Difluoropyrrolidin-1-yl)-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
CID 117981575
2-Methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 130375610

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide (CID 140673634) is 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide is CSc1nn2cc(-c3nc4c(OC[C@H]5CCCN5C(=O)[C@H](c5ccccc5)c5ccsc5C(N)=O)cccc4o3)nc2s1.
What is the InChIKey of 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is KKQMWKIFPQVSKZ-WZONZLPQSA-N. The full InChI is InChI=1S/C30H26N6O4S3/c1-41-30-34-36-15-20(32-29(36)43-30)27-33-24-21(10-5-11-22(24)40-27)39-16-18-9-6-13-35(18)28(38)23(17-7-3-2-4-8-17)19-12-14-42-25(19)26(31)37/h2-5,7-8,10-12,14-15,18,23H,6,9,13,16H2,1H3,(H2,31,37)/t18-,23-/m1/s1.
What are the key properties of 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 630.78 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[(2R)-2-[[2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 140673634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).