N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide

C23H28N4O3S2 — CID 170623149

IUPACN-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(N(Cc2cscn2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C23H28N4O3S2/c1-2-3-12-32(29,30)26-10-8-21(9-11-26)27(15-20-16-31-17-25-20)23(28)22-13-18-6-4-5-7-19(18)14-24-22/h4-7,13-14,16-17,21H,2-3,8-12,15H2,1H3
InChIKeyGCCYRLKUKHBKJQ-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.93
Rot. Bonds8

About N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide

N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide (PubChem CID 170623149) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide
PubChem CID170623149
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC NameN-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(N(Cc2cscn2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C23H28N4O3S2/c1-2-3-12-32(29,30)26-10-8-21(9-11-26)27(15-20-16-31-17-25-20)23(28)22-13-18-6-4-5-7-19(18)14-24-22/h4-7,13-14,16-17,21H,2-3,8-12,15H2,1H3
InChIKeyGCCYRLKUKHBKJQ-UHFFFAOYSA-N
XLogP3.93
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide (CID 170623149) is N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide is CCCCS(=O)(=O)N1CCC(N(Cc2cscn2)C(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide?
The InChIKey is GCCYRLKUKHBKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-2-3-12-32(29,30)26-10-8-21(9-11-26)27(15-20-16-31-17-25-20)23(28)22-13-18-6-4-5-7-19(18)14-24-22/h4-7,13-14,16-17,21H,2-3,8-12,15H2,1H3.
What are the key properties of N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide?
N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 170623149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).