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

C22H29NO2S2 — CID 21055308

IUPAC(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCCC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC
InChIInChI=1S/C22H29NO2S2/c1-3-8-17(15-26-21-11-6-4-9-19(21)24-2)13-23-18-14-25-20-10-5-7-12-22(20)27-16-18/h4-7,9-12,17-18,23H,3,8,13-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyLXJJADVJFPDNAQ-ZWKOTPCHSA-N
MW403.61 g/mol
LogP5.35
Rot. Bonds9

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

(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 21055308) 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]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID21055308
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCCC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC
InChIInChI=1S/C22H29NO2S2/c1-3-8-17(15-26-21-11-6-4-9-19(21)24-2)13-23-18-14-25-20-10-5-7-12-22(20)27-16-18/h4-7,9-12,17-18,23H,3,8,13-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyLXJJADVJFPDNAQ-ZWKOTPCHSA-N
XLogP5.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 21055308) is (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is CCC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC.
What is the InChIKey of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is LXJJADVJFPDNAQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-3-8-17(15-26-21-11-6-4-9-19(21)24-2)13-23-18-14-25-20-10-5-7-12-22(20)27-16-18/h4-7,9-12,17-18,23H,3,8,13-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 403.61 g/mol, XLogP of 5.35, 9 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]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 21055308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).