(4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide

C28H31N5O3S2 — CID 134171038

IUPAC(4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)[C@H]1c2nc(C(=O)NCc3ccc(S(=O)(=O)CC4CCC4)cc3)sc2CN1Cc1ccc(C#N)cn1
InChIInChI=1S/C28H31N5O3S2/c1-18(2)26-25-24(16-33(26)15-22-9-6-21(12-29)14-30-22)37-28(32-25)27(34)31-13-19-7-10-23(11-8-19)38(35,36)17-20-4-3-5-20/h6-11,14,18,20,26H,3-5,13,15-17H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyIIFSHAWESXHKAN-SANMLTNESA-N
MW549.72 g/mol
LogP4.63
Rot. Bonds9

About (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide

(4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide (PubChem CID 134171038) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name(4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
PubChem CID134171038
Molecular FormulaC28H31N5O3S2
Molecular Weight549.72 g/mol
Exact Mass549.19
IUPAC Name(4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)[C@H]1c2nc(C(=O)NCc3ccc(S(=O)(=O)CC4CCC4)cc3)sc2CN1Cc1ccc(C#N)cn1
InChIInChI=1S/C28H31N5O3S2/c1-18(2)26-25-24(16-33(26)15-22-9-6-21(12-29)14-30-22)37-28(32-25)27(34)31-13-19-7-10-23(11-8-19)38(35,36)17-20-4-3-5-20/h6-11,14,18,20,26H,3-5,13,15-17H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyIIFSHAWESXHKAN-SANMLTNESA-N
XLogP4.63
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide (CID 134171038) is (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide is CC(C)[C@H]1c2nc(C(=O)NCc3ccc(S(=O)(=O)CC4CCC4)cc3)sc2CN1Cc1ccc(C#N)cn1.
What is the InChIKey of (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is IIFSHAWESXHKAN-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-18(2)26-25-24(16-33(26)15-22-9-6-21(12-29)14-30-22)37-28(32-25)27(34)31-13-19-7-10-23(11-8-19)38(35,36)17-20-4-3-5-20/h6-11,14,18,20,26H,3-5,13,15-17H2,1-2H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
(4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(5-cyano-2-pyridinyl)methyl]-N-[[4-(cyclobutylmethylsulfonyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 134171038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).