(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide

C21H29N3O5S — CID 70329772

IUPAC(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1cccc(N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCC3CC=CS3)CC2)c1
InChIInChI=1S/C21H29N3O5S/c1-29-16-5-2-4-15(14-16)23-9-11-24(12-10-23)21(28)19(26)18(25)20(27)22-8-7-17-6-3-13-30-17/h2-5,13-14,17-19,25-26H,6-12H2,1H3,(H,22,27)/t17?,18-,19-/m1/s1
InChIKeyPUZKIGIRQAEDFV-OMKBGSMGSA-N
MW435.55 g/mol
LogP0.59
Rot. Bonds8

About (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide

(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide (PubChem CID 70329772) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
PubChem CID70329772
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1cccc(N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCC3CC=CS3)CC2)c1
InChIInChI=1S/C21H29N3O5S/c1-29-16-5-2-4-15(14-16)23-9-11-24(12-10-23)21(28)19(26)18(25)20(27)22-8-7-17-6-3-13-30-17/h2-5,13-14,17-19,25-26H,6-12H2,1H3,(H,22,27)/t17?,18-,19-/m1/s1
InChIKeyPUZKIGIRQAEDFV-OMKBGSMGSA-N
XLogP0.59
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide (CID 70329772) is (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide is COc1cccc(N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCC3CC=CS3)CC2)c1.
What is the InChIKey of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The InChIKey is PUZKIGIRQAEDFV-OMKBGSMGSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-29-16-5-2-4-15(14-16)23-9-11-24(12-10-23)21(28)19(26)18(25)20(27)22-8-7-17-6-3-13-30-17/h2-5,13-14,17-19,25-26H,6-12H2,1H3,(H,22,27)/t17?,18-,19-/m1/s1.
What are the key properties of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide has a molecular weight of 435.55 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 70329772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).