4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine

C23H36N2S — CID 170106754

IUPAC4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine
SMILESC=C(CC(C)(C)C)NC1C(C)=CC(N2CCCC3=CSCC3C2)=CC1C
InChIInChI=1S/C23H36N2S/c1-16-10-21(25-9-7-8-19-14-26-15-20(19)13-25)11-17(2)22(16)24-18(3)12-23(4,5)6/h10-11,14,16,20,22,24H,3,7-9,12-13,15H2,1-2,4-6H3
InChIKeyBCVXMRCKOLKXDU-UHFFFAOYSA-N
MW372.62 g/mol
LogP5.72
Rot. Bonds4

About 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine

4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine (PubChem CID 170106754) has the molecular formula C23H36N2S and a molecular weight of 372.62 g/mol. Its IUPAC name is 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine
PubChem CID170106754
Molecular FormulaC23H36N2S
Molecular Weight372.62 g/mol
Exact Mass372.26
IUPAC Name4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine
SMILESC=C(CC(C)(C)C)NC1C(C)=CC(N2CCCC3=CSCC3C2)=CC1C
InChIInChI=1S/C23H36N2S/c1-16-10-21(25-9-7-8-19-14-26-15-20(19)13-25)11-17(2)22(16)24-18(3)12-23(4,5)6/h10-11,14,16,20,22,24H,3,7-9,12-13,15H2,1-2,4-6H3
InChIKeyBCVXMRCKOLKXDU-UHFFFAOYSA-N
XLogP5.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine (CID 170106754) is 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine is C=C(CC(C)(C)C)NC1C(C)=CC(N2CCCC3=CSCC3C2)=CC1C.
What is the InChIKey of 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine?
The InChIKey is BCVXMRCKOLKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2S/c1-16-10-21(25-9-7-8-19-14-26-15-20(19)13-25)11-17(2)22(16)24-18(3)12-23(4,5)6/h10-11,14,16,20,22,24H,3,7-9,12-13,15H2,1-2,4-6H3.
What are the key properties of 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine?
4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine has a molecular weight of 372.62 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,6,7,8-hexahydrothieno[3,4-c]azepin-5-yl)-N-(4,4-dimethylpent-1-en-2-yl)-2,6-dimethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 170106754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).