3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide

About 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide

3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide (PubChem CID 3622952) has the molecular formula C26H37ClN2O4S and a molecular weight of 509.11 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name	3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
PubChem CID	3622952
Molecular Formula	C26H37ClN2O4S
Molecular Weight	509.11 g/mol
Exact Mass	508.22
IUPAC Name	3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
SMILES	COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)C(C)(C)CCl)C(C)C)cc1OC
InChI	InChI=1S/C26H37ClN2O4S/c1-18(2)29(25(31)26(4,5)17-27)16-24(30)28(15-21-10-8-19(3)34-21)13-12-20-9-11-22(32-6)23(14-20)33-7/h8-11,14,18H,12-13,15-17H2,1-7H3
InChIKey	SZOICMLMADMMKL-UHFFFAOYSA-N
XLogP	5.15
TPSA	59.08 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.11
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

The IUPAC name of 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide (CID 3622952) is 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

The canonical SMILES for 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)C(C)(C)CCl)C(C)C)cc1OC.

What is the InChIKey of 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

The InChIKey is SZOICMLMADMMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O4S/c1-18(2)29(25(31)26(4,5)17-27)16-24(30)28(15-21-10-8-19(3)34-21)13-12-20-9-11-22(32-6)23(14-20)33-7/h8-11,14,18H,12-13,15-17H2,1-7H3.

What are the key properties of 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide has a molecular weight of 509.11 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 3622952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).