2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide

C16H26N4O4S2 — CID 36973453

IUPAC2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C16H26N4O4S2/c1-12(2)15(21)17-7-8-18-16(22)19-11-13-5-6-14(25-13)26(23,24)20-9-3-4-10-20/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,21)(H2,18,19,22)
InChIKeyUSKHPKOSXZZOPN-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.10
Rot. Bonds8

About 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide

2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide (PubChem CID 36973453) has the molecular formula C16H26N4O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
PubChem CID36973453
Molecular FormulaC16H26N4O4S2
Molecular Weight402.54 g/mol
Exact Mass402.14
IUPAC Name2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C16H26N4O4S2/c1-12(2)15(21)17-7-8-18-16(22)19-11-13-5-6-14(25-13)26(23,24)20-9-3-4-10-20/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,21)(H2,18,19,22)
InChIKeyUSKHPKOSXZZOPN-UHFFFAOYSA-N
XLogP1.10
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide
CID 17483569
(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride
CID 119802258
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
(2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide
CID 95086831
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
N-(3-aminobutyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119497975
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111738700
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide (CID 36973453) is 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide is CC(C)C(=O)NCCNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide?
The InChIKey is USKHPKOSXZZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S2/c1-12(2)15(21)17-7-8-18-16(22)19-11-13-5-6-14(25-13)26(23,24)20-9-3-4-10-20/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,21)(H2,18,19,22).
What are the key properties of 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide?
2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide has a molecular weight of 402.54 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide is sourced from PubChem (CID 36973453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).