[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone

C23H27N5OS2 — CID 173484202

IUPAC[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
SMILESC=C(N=CC1=C(N)c2cc(C(=O)N3CCNCC3)sc2CS1)Nc1cc(C)cc(C)c1
InChIInChI=1S/C23H27N5OS2/c1-14-8-15(2)10-17(9-14)27-16(3)26-12-20-22(24)18-11-19(31-21(18)13-30-20)23(29)28-6-4-25-5-7-28/h8-12,25,27H,3-7,13,24H2,1-2H3
InChIKeyWJAWFBLOLQFQNV-UHFFFAOYSA-N
MW453.64 g/mol
LogP3.94
Rot. Bonds5

About [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone

[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone (PubChem CID 173484202) has the molecular formula C23H27N5OS2 and a molecular weight of 453.64 g/mol. Its IUPAC name is [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
PubChem CID173484202
Molecular FormulaC23H27N5OS2
Molecular Weight453.64 g/mol
Exact Mass453.17
IUPAC Name[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
SMILESC=C(N=CC1=C(N)c2cc(C(=O)N3CCNCC3)sc2CS1)Nc1cc(C)cc(C)c1
InChIInChI=1S/C23H27N5OS2/c1-14-8-15(2)10-17(9-14)27-16(3)26-12-20-22(24)18-11-19(31-21(18)13-30-20)23(29)28-6-4-25-5-7-28/h8-12,25,27H,3-7,13,24H2,1-2H3
InChIKeyWJAWFBLOLQFQNV-UHFFFAOYSA-N
XLogP3.94
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone
CID 59262707
[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
CID 173484241
[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-piperazin-1-ylmethanone
CID 119403968
(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone
CID 82511892
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
CID 78981250
[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
CID 143037321
2-methyl-5-(piperazine-1-carbonyl)thiophene-3-sulfonamide;hydrochloride
CID 154750761
N-[(3,5-dimethylphenyl)methyl]piperazine-1-carboxamide
CID 134452395
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119418449
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400371

Frequently Asked Questions

What is the IUPAC name of [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone (CID 173484202) is [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone is C=C(N=CC1=C(N)c2cc(C(=O)N3CCNCC3)sc2CS1)Nc1cc(C)cc(C)c1.
What is the InChIKey of [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is WJAWFBLOLQFQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS2/c1-14-8-15(2)10-17(9-14)27-16(3)26-12-20-22(24)18-11-19(31-21(18)13-30-20)23(29)28-6-4-25-5-7-28/h8-12,25,27H,3-7,13,24H2,1-2H3.
What are the key properties of [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 453.64 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 173484202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).