3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

C21H29N3O3S2 — CID 4903247

IUPAC3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H29N3O3S2/c1-23(2)16-8-10-17(11-9-16)24-18-13-29(26,27)14-19(18)28-21(24)22-20(25)12-7-15-5-3-4-6-15/h8-11,15,18-19H,3-7,12-14H2,1-2H3/b22-21-
InChIKeyLXPASGDRIXDLRW-DQRAZIAOSA-N
MW435.62 g/mol
LogP3.32
Rot. Bonds5

About 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (PubChem CID 4903247) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
PubChem CID4903247
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H29N3O3S2/c1-23(2)16-8-10-17(11-9-16)24-18-13-29(26,27)14-19(18)28-21(24)22-20(25)12-7-15-5-3-4-6-15/h8-11,15,18-19H,3-7,12-14H2,1-2H3/b22-21-
InChIKeyLXPASGDRIXDLRW-DQRAZIAOSA-N
XLogP3.32
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The IUPAC name of 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (CID 4903247) is 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The InChIKey is LXPASGDRIXDLRW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-23(2)16-8-10-17(11-9-16)24-18-13-29(26,27)14-19(18)28-21(24)22-20(25)12-7-15-5-3-4-6-15/h8-11,15,18-19H,3-7,12-14H2,1-2H3/b22-21-.
What are the key properties of 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide has a molecular weight of 435.62 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is sourced from PubChem (CID 4903247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).