(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide

C20H27N3O4S2 — CID 41169234

IUPAC(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O4S2/c1-14(19(24)21-15-7-3-4-8-15)28-20-22-17-13-16(9-10-18(17)27-20)29(25,26)23-11-5-2-6-12-23/h9-10,13-15H,2-8,11-12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyNMANFNOUMGGZOY-CQSZACIVSA-N
MW437.59 g/mol
LogP3.54
Rot. Bonds6

About (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide

(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide (PubChem CID 41169234) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
PubChem CID41169234
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC Name(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O4S2/c1-14(19(24)21-15-7-3-4-8-15)28-20-22-17-13-16(9-10-18(17)27-20)29(25,26)23-11-5-2-6-12-23/h9-10,13-15H,2-8,11-12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyNMANFNOUMGGZOY-CQSZACIVSA-N
XLogP3.54
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide (CID 41169234) is (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide is C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)NC1CCCC1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The InChIKey is NMANFNOUMGGZOY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-14(19(24)21-15-7-3-4-8-15)28-20-22-17-13-16(9-10-18(17)27-20)29(25,26)23-11-5-2-6-12-23/h9-10,13-15H,2-8,11-12H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide has a molecular weight of 437.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 41169234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).