(2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide

C25H39N5O3S2 — CID 18651599

IUPAC(2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide
SMILESCOc1ccccc1SC[C@H]1SCCN1[C@@H](C(N)=O)C(=O)NN1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H39N5O3S2/c1-33-20-9-5-6-10-21(20)35-18-22-30(15-16-34-22)23(24(26)31)25(32)27-29-13-11-28(12-14-29)17-19-7-3-2-4-8-19/h5-6,9-10,19,22-23H,2-4,7-8,11-18H2,1H3,(H2,26,31)(H,27,32)/t22-,23+/m1/s1
InChIKeyZMHUOLNJDNENIP-PKTZIBPZSA-N
MW521.75 g/mol
LogP2.25
Rot. Bonds10

About (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide

(2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide (PubChem CID 18651599) has the molecular formula C25H39N5O3S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide.

Molecular Properties

Compound Name(2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide
PubChem CID18651599
Molecular FormulaC25H39N5O3S2
Molecular Weight521.75 g/mol
Exact Mass521.25
IUPAC Name(2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide
SMILESCOc1ccccc1SC[C@H]1SCCN1[C@@H](C(N)=O)C(=O)NN1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H39N5O3S2/c1-33-20-9-5-6-10-21(20)35-18-22-30(15-16-34-22)23(24(26)31)25(32)27-29-13-11-28(12-14-29)17-19-7-3-2-4-8-19/h5-6,9-10,19,22-23H,2-4,7-8,11-18H2,1H3,(H2,26,31)(H,27,32)/t22-,23+/m1/s1
InChIKeyZMHUOLNJDNENIP-PKTZIBPZSA-N
XLogP2.25
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide?
The IUPAC name of (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide (CID 18651599) is (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide.
What is the SMILES notation for (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide?
The canonical SMILES for (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide is COc1ccccc1SC[C@H]1SCCN1[C@@H](C(N)=O)C(=O)NN1CCN(CC2CCCCC2)CC1.
What is the InChIKey of (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide?
The InChIKey is ZMHUOLNJDNENIP-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H39N5O3S2/c1-33-20-9-5-6-10-21(20)35-18-22-30(15-16-34-22)23(24(26)31)25(32)27-29-13-11-28(12-14-29)17-19-7-3-2-4-8-19/h5-6,9-10,19,22-23H,2-4,7-8,11-18H2,1H3,(H2,26,31)(H,27,32)/t22-,23+/m1/s1.
What are the key properties of (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide?
(2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide has a molecular weight of 521.75 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide is sourced from PubChem (CID 18651599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).