(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide

C19H34N4O3S2 — CID 92712119

IUPAC(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCCN1CCN(CCCNC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)CC1
InChIInChI=1S/C19H34N4O3S2/c1-4-9-22-11-13-23(14-12-22)10-6-8-20-19(24)18(16(2)3)21-28(25,26)17-7-5-15-27-17/h5,7,15-16,18,21H,4,6,8-14H2,1-3H3,(H,20,24)/t18-/m0/s1
InChIKeyKCCSYHWOQFSEPA-SFHVURJKSA-N
MW430.64 g/mol
LogP1.58
Rot. Bonds11

About (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide

(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 92712119) has the molecular formula C19H34N4O3S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID92712119
Molecular FormulaC19H34N4O3S2
Molecular Weight430.64 g/mol
Exact Mass430.21
IUPAC Name(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCCN1CCN(CCCNC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)CC1
InChIInChI=1S/C19H34N4O3S2/c1-4-9-22-11-13-23(14-12-22)10-6-8-20-19(24)18(16(2)3)21-28(25,26)17-7-5-15-27-17/h5,7,15-16,18,21H,4,6,8-14H2,1-3H3,(H,20,24)/t18-/m0/s1
InChIKeyKCCSYHWOQFSEPA-SFHVURJKSA-N
XLogP1.58
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965356
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 29296315
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712117
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 43005231
(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088721
N-propyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46820888
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111102

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide (CID 92712119) is (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide is CCCN1CCN(CCCNC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)CC1.
What is the InChIKey of (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is KCCSYHWOQFSEPA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H34N4O3S2/c1-4-9-22-11-13-23(14-12-22)10-6-8-20-19(24)18(16(2)3)21-28(25,26)17-7-5-15-27-17/h5,7,15-16,18,21H,4,6,8-14H2,1-3H3,(H,20,24)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide?
(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 430.64 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 92712119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).