3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide

C31H34F2N4O4S2 — CID 146346208

IUPAC3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc2ccccc2cc1OCCCCN1CCC(F)(F)CC1
InChIInChI=1S/C31H34F2N4O4S2/c32-31(33)11-16-36(17-12-31)13-5-6-18-41-27-20-23-8-2-1-7-22(23)19-25(27)29(38)35-30-34-26-10-9-24(21-28(26)42-30)43(39,40)37-14-3-4-15-37/h1-2,7-10,19-21H,3-6,11-18H2,(H,34,35,38)
InChIKeyAZVPVXZEFOSVPM-UHFFFAOYSA-N
MW628.77 g/mol
LogP6.38
Rot. Bonds10

About 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide

3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide (PubChem CID 146346208) has the molecular formula C31H34F2N4O4S2 and a molecular weight of 628.77 g/mol. Its IUPAC name is 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
PubChem CID146346208
Molecular FormulaC31H34F2N4O4S2
Molecular Weight628.77 g/mol
Exact Mass628.20
IUPAC Name3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc2ccccc2cc1OCCCCN1CCC(F)(F)CC1
InChIInChI=1S/C31H34F2N4O4S2/c32-31(33)11-16-36(17-12-31)13-5-6-18-41-27-20-23-8-2-1-7-22(23)19-25(27)29(38)35-30-34-26-10-9-24(21-28(26)42-30)43(39,40)37-14-3-4-15-37/h1-2,7-10,19-21H,3-6,11-18H2,(H,34,35,38)
InChIKeyAZVPVXZEFOSVPM-UHFFFAOYSA-N
XLogP6.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide (CID 146346208) is 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc2ccccc2cc1OCCCCN1CCC(F)(F)CC1.
What is the InChIKey of 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The InChIKey is AZVPVXZEFOSVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O4S2/c32-31(33)11-16-36(17-12-31)13-5-6-18-41-27-20-23-8-2-1-7-22(23)19-25(27)29(38)35-30-34-26-10-9-24(21-28(26)42-30)43(39,40)37-14-3-4-15-37/h1-2,7-10,19-21H,3-6,11-18H2,(H,34,35,38).
What are the key properties of 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide has a molecular weight of 628.77 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-difluoropiperidin-1-yl)butoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 146346208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).