6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine

C32H41N5S3 — CID 142308717

IUPAC6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine
SMILESC=C(CCC)N(C)c1cccc(Sc2nc(C)c(-c3cc4c(c(S(=C)(=C)NC)c3)C(=C)N(C(C)C3CC3)C4)s2)n1
InChIInChI=1S/C32H41N5S3/c1-10-12-20(2)36(7)28-13-11-14-29(35-28)38-32-34-21(3)31(39-32)25-17-26-19-37(22(4)24-15-16-24)23(5)30(26)27(18-25)40(8,9)33-6/h11,13-14,17-18,22,24,33H,2,5,8-10,12,15-16,19H2,1,3-4,6-7H3
InChIKeyBVYHZVUIDZQSRM-UHFFFAOYSA-N
MW591.92 g/mol
LogP8.16
Rot. Bonds11

About 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine

6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine (PubChem CID 142308717) has the molecular formula C32H41N5S3 and a molecular weight of 591.92 g/mol. Its IUPAC name is 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine.

Molecular Properties

Compound Name6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine
PubChem CID142308717
Molecular FormulaC32H41N5S3
Molecular Weight591.92 g/mol
Exact Mass591.25
IUPAC Name6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine
SMILESC=C(CCC)N(C)c1cccc(Sc2nc(C)c(-c3cc4c(c(S(=C)(=C)NC)c3)C(=C)N(C(C)C3CC3)C4)s2)n1
InChIInChI=1S/C32H41N5S3/c1-10-12-20(2)36(7)28-13-11-14-29(35-28)38-32-34-21(3)31(39-32)25-17-26-19-37(22(4)24-15-16-24)23(5)30(26)27(18-25)40(8,9)33-6/h11,13-14,17-18,22,24,33H,2,5,8-10,12,15-16,19H2,1,3-4,6-7H3
InChIKeyBVYHZVUIDZQSRM-UHFFFAOYSA-N
XLogP8.16
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.92
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine?
The IUPAC name of 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine (CID 142308717) is 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine.
What is the SMILES notation for 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine?
The canonical SMILES for 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine is C=C(CCC)N(C)c1cccc(Sc2nc(C)c(-c3cc4c(c(S(=C)(=C)NC)c3)C(=C)N(C(C)C3CC3)C4)s2)n1.
What is the InChIKey of 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine?
The InChIKey is BVYHZVUIDZQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5S3/c1-10-12-20(2)36(7)28-13-11-14-29(35-28)38-32-34-21(3)31(39-32)25-17-26-19-37(22(4)24-15-16-24)23(5)30(26)27(18-25)40(8,9)33-6/h11,13-14,17-18,22,24,33H,2,5,8-10,12,15-16,19H2,1,3-4,6-7H3.
What are the key properties of 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine?
6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine has a molecular weight of 591.92 g/mol, XLogP of 8.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-methyl-N-pent-1-en-2-ylpyridin-2-amine is sourced from PubChem (CID 142308717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).