N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide

C20H31N5OS2 — CID 68776976

IUPACN-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCC(CCN)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1
InChIInChI=1S/C20H31N5OS2/c1-16(3-7-21)24-9-4-18(5-10-24)25(13-17-6-12-27-14-17)19(26)15-28-20-22-8-11-23(20)2/h6,8,11-12,14,16,18H,3-5,7,9-10,13,15,21H2,1-2H3
InChIKeyOJBACDJDRRMMCZ-UHFFFAOYSA-N
MW421.64 g/mol
LogP2.80
Rot. Bonds9

About N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide

N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 68776976) has the molecular formula C20H31N5OS2 and a molecular weight of 421.64 g/mol. Its IUPAC name is N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID68776976
Molecular FormulaC20H31N5OS2
Molecular Weight421.64 g/mol
Exact Mass421.20
IUPAC NameN-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCC(CCN)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1
InChIInChI=1S/C20H31N5OS2/c1-16(3-7-21)24-9-4-18(5-10-24)25(13-17-6-12-27-14-17)19(26)15-28-20-22-8-11-23(20)2/h6,8,11-12,14,16,18H,3-5,7,9-10,13,15,21H2,1-2H3
InChIKeyOJBACDJDRRMMCZ-UHFFFAOYSA-N
XLogP2.80
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide (CID 68776976) is N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide is CC(CCN)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1.
What is the InChIKey of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is OJBACDJDRRMMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS2/c1-16(3-7-21)24-9-4-18(5-10-24)25(13-17-6-12-27-14-17)19(26)15-28-20-22-8-11-23(20)2/h6,8,11-12,14,16,18H,3-5,7,9-10,13,15,21H2,1-2H3.
What are the key properties of N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide?
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 421.64 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-(1-methylimidazol-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 68776976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).