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

C29H30F2N4O4S2 — CID 146346372

IUPAC3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc2ccccc2cc1OCCN1CCC(F)(F)CC1
InChIInChI=1S/C29H30F2N4O4S2/c30-29(31)9-13-34(14-10-29)15-16-39-25-18-21-6-2-1-5-20(21)17-23(25)27(36)33-28-32-24-8-7-22(19-26(24)40-28)41(37,38)35-11-3-4-12-35/h1-2,5-8,17-19H,3-4,9-16H2,(H,32,33,36)
InChIKeyYDNQZXMXOJKFLF-UHFFFAOYSA-N
MW600.71 g/mol
LogP5.60
Rot. Bonds8

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

3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide (PubChem CID 146346372) has the molecular formula C29H30F2N4O4S2 and a molecular weight of 600.71 g/mol. Its IUPAC name is 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
PubChem CID146346372
Molecular FormulaC29H30F2N4O4S2
Molecular Weight600.71 g/mol
Exact Mass600.17
IUPAC Name3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc2ccccc2cc1OCCN1CCC(F)(F)CC1
InChIInChI=1S/C29H30F2N4O4S2/c30-29(31)9-13-34(14-10-29)15-16-39-25-18-21-6-2-1-5-20(21)17-23(25)27(36)33-28-32-24-8-7-22(19-26(24)40-28)41(37,38)35-11-3-4-12-35/h1-2,5-8,17-19H,3-4,9-16H2,(H,32,33,36)
InChIKeyYDNQZXMXOJKFLF-UHFFFAOYSA-N
XLogP5.60
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The IUPAC name of 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide (CID 146346372) is 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc2ccccc2cc1OCCN1CCC(F)(F)CC1.
What is the InChIKey of 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
The InChIKey is YDNQZXMXOJKFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4S2/c30-29(31)9-13-34(14-10-29)15-16-39-25-18-21-6-2-1-5-20(21)17-23(25)27(36)33-28-32-24-8-7-22(19-26(24)40-28)41(37,38)35-11-3-4-12-35/h1-2,5-8,17-19H,3-4,9-16H2,(H,32,33,36).
What are the key properties of 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide?
3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 146346372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).