4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide

C20H31N3O2S — CID 122563909

IUPAC4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide
SMILESO=C(NCC1(CN2CCCC2)CC1)N1CCC(C(O)c2cccs2)CC1
InChIInChI=1S/C20H31N3O2S/c24-18(17-4-3-13-26-17)16-5-11-23(12-6-16)19(25)21-14-20(7-8-20)15-22-9-1-2-10-22/h3-4,13,16,18,24H,1-2,5-12,14-15H2,(H,21,25)
InChIKeySHTVWRACRNLGDO-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.08
Rot. Bonds6

About 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide

4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide (PubChem CID 122563909) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide
PubChem CID122563909
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide
SMILESO=C(NCC1(CN2CCCC2)CC1)N1CCC(C(O)c2cccs2)CC1
InChIInChI=1S/C20H31N3O2S/c24-18(17-4-3-13-26-17)16-5-11-23(12-6-16)19(25)21-14-20(7-8-20)15-22-9-1-2-10-22/h3-4,13,16,18,24H,1-2,5-12,14-15H2,(H,21,25)
InChIKeySHTVWRACRNLGDO-UHFFFAOYSA-N
XLogP3.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide?
The IUPAC name of 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide (CID 122563909) is 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide is O=C(NCC1(CN2CCCC2)CC1)N1CCC(C(O)c2cccs2)CC1.
What is the InChIKey of 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide?
The InChIKey is SHTVWRACRNLGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c24-18(17-4-3-13-26-17)16-5-11-23(12-6-16)19(25)21-14-20(7-8-20)15-22-9-1-2-10-22/h3-4,13,16,18,24H,1-2,5-12,14-15H2,(H,21,25).
What are the key properties of 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide?
4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(thiophen-2-yl)methyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 122563909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).