N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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

C30H26N6O4S2 — CID 118068675

IUPACN-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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
SMILESCc1nn2cc(-c3nc4c(OC[C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccs5)c5ccccc5)cccc4o3)nc2s1
InChIInChI=1S/C30H26N6O4S2/c1-18-34-36-16-21(31-30(36)42-18)28-33-26-22(11-5-12-23(26)40-28)39-17-20-10-6-14-35(20)29(38)25(19-8-3-2-4-9-19)32-27(37)24-13-7-15-41-24/h2-5,7-9,11-13,15-16,20,25H,6,10,14,17H2,1H3,(H,32,37)/t20-,25+/m0/s1
InChIKeyQTJZKYIXNLESIK-NBGIEHNGSA-N
MW598.71 g/mol
LogP5.51
Rot. Bonds8

About N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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

N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 118068675) has the molecular formula C30H26N6O4S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 NameN-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 CID118068675
Molecular FormulaC30H26N6O4S2
Molecular Weight598.71 g/mol
Exact Mass598.15
IUPAC NameN-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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
SMILESCc1nn2cc(-c3nc4c(OC[C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccs5)c5ccccc5)cccc4o3)nc2s1
InChIInChI=1S/C30H26N6O4S2/c1-18-34-36-16-21(31-30(36)42-18)28-33-26-22(11-5-12-23(26)40-28)39-17-20-10-6-14-35(20)29(38)25(19-8-3-2-4-9-19)32-27(37)24-13-7-15-41-24/h2-5,7-9,11-13,15-16,20,25H,6,10,14,17H2,1H3,(H,32,37)/t20-,25+/m0/s1
InChIKeyQTJZKYIXNLESIK-NBGIEHNGSA-N
XLogP5.51
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 118068675) is N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 Cc1nn2cc(-c3nc4c(OC[C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccs5)c5ccccc5)cccc4o3)nc2s1.
What is the InChIKey of N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 QTJZKYIXNLESIK-NBGIEHNGSA-N. The full InChI is InChI=1S/C30H26N6O4S2/c1-18-34-36-16-21(31-30(36)42-18)28-33-26-22(11-5-12-23(26)40-28)39-17-20-10-6-14-35(20)29(38)25(19-8-3-2-4-9-19)32-27(37)24-13-7-15-41-24/h2-5,7-9,11-13,15-16,20,25H,6,10,14,17H2,1H3,(H,32,37)/t20-,25+/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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?
N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 598.71 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[(2S)-2-[[2-(2-methylimidazo[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 118068675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).