(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

C22H29NO2S2 — CID 21055305

IUPAC(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)C(C)C
InChIInChI=1S/C22H29NO2S2/c1-16(2)17(14-26-21-10-6-4-8-19(21)24-3)12-23-18-13-25-20-9-5-7-11-22(20)27-15-18/h4-11,16-18,23H,12-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyIPJBQLCNFFDPDU-ZWKOTPCHSA-N
MW403.61 g/mol
LogP5.20
Rot. Bonds8

About (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 21055305) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID21055305
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)C(C)C
InChIInChI=1S/C22H29NO2S2/c1-16(2)17(14-26-21-10-6-4-8-19(21)24-3)12-23-18-13-25-20-9-5-7-11-22(20)27-15-18/h4-11,16-18,23H,12-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyIPJBQLCNFFDPDU-ZWKOTPCHSA-N
XLogP5.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10638052
CID 10638052
CID 11594827
CID 11594827
CID 3046511
CID 3046511
CID 11566989
CID 11566989
CID 21055299
CID 21055299
CID 72941926
CID 72941926
CID 3046509
CID 3046509
CID 9930378
CID 9930378
CID 21055292
CID 21055292
CID 21055294
CID 21055294
CID 21055295
CID 21055295
CID 21055296
CID 21055296

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 21055305) is (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is COc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)C(C)C.
What is the InChIKey of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is IPJBQLCNFFDPDU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-16(2)17(14-26-21-10-6-4-8-19(21)24-3)12-23-18-13-25-20-9-5-7-11-22(20)27-15-18/h4-11,16-18,23H,12-15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 403.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbutyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 21055305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).