ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate

C27H34N6O5S — CID 56666566

IUPACethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3nc(S(=O)Cc4ncc(C)c(OC)c4C)[nH]c3cc2NC(=O)C2CC2)CC1
InChIInChI=1S/C27H34N6O5S/c1-5-38-27(35)33-10-8-32(9-11-33)23-13-20-19(12-21(23)29-25(34)18-6-7-18)30-26(31-20)39(36)15-22-17(3)24(37-4)16(2)14-28-22/h12-14,18H,5-11,15H2,1-4H3,(H,29,34)(H,30,31)
InChIKeyBVVGOQDXCYEVNF-UHFFFAOYSA-N
MW554.67 g/mol
LogP3.52
Rot. Bonds8

About ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate

ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate (PubChem CID 56666566) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
PubChem CID56666566
Molecular FormulaC27H34N6O5S
Molecular Weight554.67 g/mol
Exact Mass554.23
IUPAC Nameethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3nc(S(=O)Cc4ncc(C)c(OC)c4C)[nH]c3cc2NC(=O)C2CC2)CC1
InChIInChI=1S/C27H34N6O5S/c1-5-38-27(35)33-10-8-32(9-11-33)23-13-20-19(12-21(23)29-25(34)18-6-7-18)30-26(31-20)39(36)15-22-17(3)24(37-4)16(2)14-28-22/h12-14,18H,5-11,15H2,1-4H3,(H,29,34)(H,30,31)
InChIKeyBVVGOQDXCYEVNF-UHFFFAOYSA-N
XLogP3.52
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate (CID 56666566) is ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc3nc(S(=O)Cc4ncc(C)c(OC)c4C)[nH]c3cc2NC(=O)C2CC2)CC1.
What is the InChIKey of ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The InChIKey is BVVGOQDXCYEVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-5-38-27(35)33-10-8-32(9-11-33)23-13-20-19(12-21(23)29-25(34)18-6-7-18)30-26(31-20)39(36)15-22-17(3)24(37-4)16(2)14-28-22/h12-14,18H,5-11,15H2,1-4H3,(H,29,34)(H,30,31).
What are the key properties of ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 56666566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).