[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone

C20H30N2OS2 — CID 96559666

IUPAC[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone
SMILESO=C(N1CCCSC[C@@H]1CN1CCCC1)C1(c2cccs2)CCCC1
InChIInChI=1S/C20H30N2OS2/c23-19(20(8-1-2-9-20)18-7-5-14-25-18)22-12-6-13-24-16-17(22)15-21-10-3-4-11-21/h5,7,14,17H,1-4,6,8-13,15-16H2/t17-/m0/s1
InChIKeyQZWKRMXIXUSBAK-KRWDZBQOSA-N
MW378.61 g/mol
LogP3.99
Rot. Bonds4

About [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone

[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone (PubChem CID 96559666) has the molecular formula C20H30N2OS2 and a molecular weight of 378.61 g/mol. Its IUPAC name is [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone
PubChem CID96559666
Molecular FormulaC20H30N2OS2
Molecular Weight378.61 g/mol
Exact Mass378.18
IUPAC Name[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone
SMILESO=C(N1CCCSC[C@@H]1CN1CCCC1)C1(c2cccs2)CCCC1
InChIInChI=1S/C20H30N2OS2/c23-19(20(8-1-2-9-20)18-7-5-14-25-18)22-12-6-13-24-16-17(22)15-21-10-3-4-11-21/h5,7,14,17H,1-4,6,8-13,15-16H2/t17-/m0/s1
InChIKeyQZWKRMXIXUSBAK-KRWDZBQOSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone?
The IUPAC name of [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone (CID 96559666) is [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone.
What is the SMILES notation for [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone?
The canonical SMILES for [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone is O=C(N1CCCSC[C@@H]1CN1CCCC1)C1(c2cccs2)CCCC1.
What is the InChIKey of [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone?
The InChIKey is QZWKRMXIXUSBAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2OS2/c23-19(20(8-1-2-9-20)18-7-5-14-25-18)22-12-6-13-24-16-17(22)15-21-10-3-4-11-21/h5,7,14,17H,1-4,6,8-13,15-16H2/t17-/m0/s1.
What are the key properties of [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone?
[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone has a molecular weight of 378.61 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone is sourced from PubChem (CID 96559666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).