2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole

C30H29N5OS2 — CID 77276469

IUPAC2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
SMILESCC1CNC(c2nc3ccc(-c4cc5sc(-c6ccc7nc(C8CC(C)CN8)oc7c6)cc5s4)cc3[nH]2)C1
InChIInChI=1S/C30H29N5OS2/c1-15-7-22(31-13-15)29-33-19-5-3-17(9-21(19)34-29)25-11-27-28(37-25)12-26(38-27)18-4-6-20-24(10-18)36-30(35-20)23-8-16(2)14-32-23/h3-6,9-12,15-16,22-23,31-32H,7-8,13-14H2,1-2H3,(H,33,34)
InChIKeyZAZAJLVEVNCEGU-UHFFFAOYSA-N
MW539.73 g/mol
LogP7.66
Rot. Bonds4

About 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole

2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole (PubChem CID 77276469) has the molecular formula C30H29N5OS2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
PubChem CID77276469
Molecular FormulaC30H29N5OS2
Molecular Weight539.73 g/mol
Exact Mass539.18
IUPAC Name2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
SMILESCC1CNC(c2nc3ccc(-c4cc5sc(-c6ccc7nc(C8CC(C)CN8)oc7c6)cc5s4)cc3[nH]2)C1
InChIInChI=1S/C30H29N5OS2/c1-15-7-22(31-13-15)29-33-19-5-3-17(9-21(19)34-29)25-11-27-28(37-25)12-26(38-27)18-4-6-20-24(10-18)36-30(35-20)23-8-16(2)14-32-23/h3-6,9-12,15-16,22-23,31-32H,7-8,13-14H2,1-2H3,(H,33,34)
InChIKeyZAZAJLVEVNCEGU-UHFFFAOYSA-N
XLogP7.66
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491540
2-[5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 145958597
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491523
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
methyl N-[(1S)-1-[(2S,4S)-2-[5-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491539
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 118725619
2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
[amino-[5-[5-[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]azanium
CID 172011825
(2S,4S)-tert-Butyl 2-(6-(5-(2-((2S,4S)-1-(tert-butoxycarbonyl)-4-methylpyrrolidin-2-yl)-1H-benzo[d]imidazol-6-yl)thieno[3,2-b]thiophen-2-yl)benzo[d]oxazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 53491538
2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 58655826
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole;hydrochloride
CID 67384148

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole (CID 77276469) is 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole is CC1CNC(c2nc3ccc(-c4cc5sc(-c6ccc7nc(C8CC(C)CN8)oc7c6)cc5s4)cc3[nH]2)C1.
What is the InChIKey of 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
The InChIKey is ZAZAJLVEVNCEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5OS2/c1-15-7-22(31-13-15)29-33-19-5-3-17(9-21(19)34-29)25-11-27-28(37-25)12-26(38-27)18-4-6-20-24(10-18)36-30(35-20)23-8-16(2)14-32-23/h3-6,9-12,15-16,22-23,31-32H,7-8,13-14H2,1-2H3,(H,33,34).
What are the key properties of 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole has a molecular weight of 539.73 g/mol, XLogP of 7.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 77276469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).