[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate

C28H32N6O4S — CID 175110194

IUPAC[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
SMILESCOc1cc(C(=O)N2CCCC(OC(N)=O)C2)cc2nc(-c3cc4sc(C5CC5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C28H32N6O4S/c1-32-23-19(10-17(11-21(23)37-2)27(35)33-9-3-4-18(14-33)38-28(29)36)30-24(32)20-12-22-25(34(20)13-15-5-6-15)31-26(39-22)16-7-8-16/h10-12,15-16,18H,3-9,13-14H2,1-2H3,(H2,29,36)
InChIKeyHLZKWDABBRUMDE-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.65
Rot. Bonds7

About [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate

[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175110194) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
PubChem CID175110194
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
SMILESCOc1cc(C(=O)N2CCCC(OC(N)=O)C2)cc2nc(-c3cc4sc(C5CC5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C28H32N6O4S/c1-32-23-19(10-17(11-21(23)37-2)27(35)33-9-3-4-18(14-33)38-28(29)36)30-24(32)20-12-22-25(34(20)13-15-5-6-15)31-26(39-22)16-7-8-16/h10-12,15-16,18H,3-9,13-14H2,1-2H3,(H2,29,36)
InChIKeyHLZKWDABBRUMDE-UHFFFAOYSA-N
XLogP4.65
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175300697
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
[1-[2-(1-ethyl-7-methyl-6-oxopyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175099669
[(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175300677
tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 156697304
[2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 134482149
[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane
CID 153402099
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167416974
[1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351494
[(3R)-1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351492
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The IUPAC name of [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate (CID 175110194) is [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The canonical SMILES for [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate is COc1cc(C(=O)N2CCCC(OC(N)=O)C2)cc2nc(-c3cc4sc(C5CC5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The InChIKey is HLZKWDABBRUMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-32-23-19(10-17(11-21(23)37-2)27(35)33-9-3-4-18(14-33)38-28(29)36)30-24(32)20-12-22-25(34(20)13-15-5-6-15)31-26(39-22)16-7-8-16/h10-12,15-16,18H,3-9,13-14H2,1-2H3,(H2,29,36).
What are the key properties of [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 548.67 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175110194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).