1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine

C14H24N2OS — CID 107456326

IUPAC1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine
SMILESCNCc1ccoc1CN1CCSC(C)(C)CC1
InChIInChI=1S/C14H24N2OS/c1-14(2)5-6-16(7-9-18-14)11-13-12(10-15-3)4-8-17-13/h4,8,15H,5-7,9-11H2,1-3H3
InChIKeyOAEIJWMQVVHNRX-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.72
Rot. Bonds4

About 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine

1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine (PubChem CID 107456326) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine
PubChem CID107456326
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine
SMILESCNCc1ccoc1CN1CCSC(C)(C)CC1
InChIInChI=1S/C14H24N2OS/c1-14(2)5-6-16(7-9-18-14)11-13-12(10-15-3)4-8-17-13/h4,8,15H,5-7,9-11H2,1-3H3
InChIKeyOAEIJWMQVVHNRX-UHFFFAOYSA-N
XLogP2.72
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine (CID 107456326) is 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine is CNCc1ccoc1CN1CCSC(C)(C)CC1.
What is the InChIKey of 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine?
The InChIKey is OAEIJWMQVVHNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-14(2)5-6-16(7-9-18-14)11-13-12(10-15-3)4-8-17-13/h4,8,15H,5-7,9-11H2,1-3H3.
What are the key properties of 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine?
1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine has a molecular weight of 268.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine is sourced from PubChem (CID 107456326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).