3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide

C20H29N5O2S2 — CID 68776974

IUPAC3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1
InChIInChI=1S/C20H29N5O2S2/c1-15(11-18(21)26)24-7-3-17(4-8-24)25(12-16-5-10-28-13-16)19(27)14-29-20-22-6-9-23(20)2/h5-6,9-10,13,15,17H,3-4,7-8,11-12,14H2,1-2H3,(H2,21,26)
InChIKeyNKCNGSQDWWMMMF-UHFFFAOYSA-N
MW435.62 g/mol
LogP2.33
Rot. Bonds9

About 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide

3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide (PubChem CID 68776974) has the molecular formula C20H29N5O2S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide
PubChem CID68776974
Molecular FormulaC20H29N5O2S2
Molecular Weight435.62 g/mol
Exact Mass435.18
IUPAC Name3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1
InChIInChI=1S/C20H29N5O2S2/c1-15(11-18(21)26)24-7-3-17(4-8-24)25(12-16-5-10-28-13-16)19(27)14-29-20-22-6-9-23(20)2/h5-6,9-10,13,15,17H,3-4,7-8,11-12,14H2,1-2H3,(H2,21,26)
InChIKeyNKCNGSQDWWMMMF-UHFFFAOYSA-N
XLogP2.33
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide?
The IUPAC name of 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide (CID 68776974) is 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide.
What is the SMILES notation for 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide?
The canonical SMILES for 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide is CC(CC(N)=O)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1.
What is the InChIKey of 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide?
The InChIKey is NKCNGSQDWWMMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S2/c1-15(11-18(21)26)24-7-3-17(4-8-24)25(12-16-5-10-28-13-16)19(27)14-29-20-22-6-9-23(20)2/h5-6,9-10,13,15,17H,3-4,7-8,11-12,14H2,1-2H3,(H2,21,26).
What are the key properties of 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide?
3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide has a molecular weight of 435.62 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide is sourced from PubChem (CID 68776974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).