1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C23H27N5O4S2 — CID 91801266

IUPAC1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCCC1=NC=CC1c1cc(-c2cnc(NC(=O)N3CCCC3C(N)=O)s2)ccc1S(C)(=O)=O
InChIInChI=1S/C23H27N5O4S2/c1-3-5-17-15(9-10-25-17)16-12-14(7-8-20(16)34(2,31)32)19-13-26-22(33-19)27-23(30)28-11-4-6-18(28)21(24)29/h7-10,12-13,15,18H,3-6,11H2,1-2H3,(H2,24,29)(H,26,27,30)
InChIKeyYLXGHYNOVVAPOV-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.55
Rot. Bonds7

About 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 91801266) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID91801266
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCCC1=NC=CC1c1cc(-c2cnc(NC(=O)N3CCCC3C(N)=O)s2)ccc1S(C)(=O)=O
InChIInChI=1S/C23H27N5O4S2/c1-3-5-17-15(9-10-25-17)16-12-14(7-8-20(16)34(2,31)32)19-13-26-22(33-19)27-23(30)28-11-4-6-18(28)21(24)29/h7-10,12-13,15,18H,3-6,11H2,1-2H3,(H2,24,29)(H,26,27,30)
InChIKeyYLXGHYNOVVAPOV-UHFFFAOYSA-N
XLogP3.55
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 91801266) is 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is CCCC1=NC=CC1c1cc(-c2cnc(NC(=O)N3CCCC3C(N)=O)s2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is YLXGHYNOVVAPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-3-5-17-15(9-10-25-17)16-12-14(7-8-20(16)34(2,31)32)19-13-26-22(33-19)27-23(30)28-11-4-6-18(28)21(24)29/h7-10,12-13,15,18H,3-6,11H2,1-2H3,(H2,24,29)(H,26,27,30).
What are the key properties of 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[4-methylsulfonyl-3-(2-propyl-3H-pyrrol-3-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 91801266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).