2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C20H25N5O3S2 — CID 129235771

IUPAC2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCC2CCCN2C)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C20H25N5O3S2/c1-14-18(19(26)23-30(3,27)28)22-20(29-14)25(12-10-16-5-4-11-24(16)2)17-8-6-15(13-21)7-9-17/h6-9,16H,4-5,10-12H2,1-3H3,(H,23,26)
InChIKeyFBHBWJRMRYRZTN-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.63
Rot. Bonds7

About 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235771) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129235771
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCC2CCCN2C)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C20H25N5O3S2/c1-14-18(19(26)23-30(3,27)28)22-20(29-14)25(12-10-16-5-4-11-24(16)2)17-8-6-15(13-21)7-9-17/h6-9,16H,4-5,10-12H2,1-3H3,(H,23,26)
InChIKeyFBHBWJRMRYRZTN-UHFFFAOYSA-N
XLogP2.63
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235771) is 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(CCC2CCCN2C)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is FBHBWJRMRYRZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-14-18(19(26)23-30(3,27)28)22-20(29-14)25(12-10-16-5-4-11-24(16)2)17-8-6-15(13-21)7-9-17/h6-9,16H,4-5,10-12H2,1-3H3,(H,23,26).
What are the key properties of 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).