(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide

C24H30Cl2N4O2S — CID 3006339

IUPAC(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide
SMILESCOc1cccc(NC(=S)N[C@@H](C)C(=O)NCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H30Cl2N4O2S/c1-16(28-24(33)29-19-4-3-5-20(13-19)32-2)23(31)27-14-17-8-10-30(11-9-17)15-18-6-7-21(25)22(26)12-18/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3,(H,27,31)(H2,28,29,33)/t16-/m0/s1
InChIKeyIYUHXGXZRBTELQ-INIZCTEOSA-N
MW509.50 g/mol
LogP4.71
Rot. Bonds8

About (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide

(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide (PubChem CID 3006339) has the molecular formula C24H30Cl2N4O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide
PubChem CID3006339
Molecular FormulaC24H30Cl2N4O2S
Molecular Weight509.50 g/mol
Exact Mass508.15
IUPAC Name(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide
SMILESCOc1cccc(NC(=S)N[C@@H](C)C(=O)NCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H30Cl2N4O2S/c1-16(28-24(33)29-19-4-3-5-20(13-19)32-2)23(31)27-14-17-8-10-30(11-9-17)15-18-6-7-21(25)22(26)12-18/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3,(H,27,31)(H2,28,29,33)/t16-/m0/s1
InChIKeyIYUHXGXZRBTELQ-INIZCTEOSA-N
XLogP4.71
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide?
The IUPAC name of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide (CID 3006339) is (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide.
What is the SMILES notation for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide?
The canonical SMILES for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide is COc1cccc(NC(=S)N[C@@H](C)C(=O)NCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide?
The InChIKey is IYUHXGXZRBTELQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30Cl2N4O2S/c1-16(28-24(33)29-19-4-3-5-20(13-19)32-2)23(31)27-14-17-8-10-30(11-9-17)15-18-6-7-21(25)22(26)12-18/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3,(H,27,31)(H2,28,29,33)/t16-/m0/s1.
What are the key properties of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide?
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide has a molecular weight of 509.50 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methoxyphenyl)carbamothioylamino]propanamide is sourced from PubChem (CID 3006339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).