N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide

C16H29N3OS — CID 91921395

IUPACN-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide
SMILESCNC(=O)N1CCC(C2CCN(C3CCSCC3)C2)CC1
InChIInChI=1S/C16H29N3OS/c1-17-16(20)18-7-2-13(3-8-18)14-4-9-19(12-14)15-5-10-21-11-6-15/h13-15H,2-12H2,1H3,(H,17,20)
InChIKeyOHSGDTGTXAQIFL-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.26
Rot. Bonds2

About N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide

N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide (PubChem CID 91921395) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide
PubChem CID91921395
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC NameN-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide
SMILESCNC(=O)N1CCC(C2CCN(C3CCSCC3)C2)CC1
InChIInChI=1S/C16H29N3OS/c1-17-16(20)18-7-2-13(3-8-18)14-4-9-19(12-14)15-5-10-21-11-6-15/h13-15H,2-12H2,1H3,(H,17,20)
InChIKeyOHSGDTGTXAQIFL-UHFFFAOYSA-N
XLogP2.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide (CID 91921395) is N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide is CNC(=O)N1CCC(C2CCN(C3CCSCC3)C2)CC1.
What is the InChIKey of N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide?
The InChIKey is OHSGDTGTXAQIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-17-16(20)18-7-2-13(3-8-18)14-4-9-19(12-14)15-5-10-21-11-6-15/h13-15H,2-12H2,1H3,(H,17,20).
What are the key properties of N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide?
N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide has a molecular weight of 311.50 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 91921395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).