N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide

C17H31N3OS — CID 91920946

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)[C@@H]1CN(C2CCSCC2)CC[C@@H]1CNC(=O)C1CC1
InChIInChI=1S/C17H31N3OS/c1-19(2)16-12-20(15-6-9-22-10-7-15)8-5-14(16)11-18-17(21)13-3-4-13/h13-16H,3-12H2,1-2H3,(H,18,21)/t14-,16-/m1/s1
InChIKeyZXUNGSGHJOEQHB-GDBMZVCRSA-N
MW325.52 g/mol
LogP1.66
Rot. Bonds5

About N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide

N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide (PubChem CID 91920946) has the molecular formula C17H31N3OS and a molecular weight of 325.52 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide
PubChem CID91920946
Molecular FormulaC17H31N3OS
Molecular Weight325.52 g/mol
Exact Mass325.22
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)[C@@H]1CN(C2CCSCC2)CC[C@@H]1CNC(=O)C1CC1
InChIInChI=1S/C17H31N3OS/c1-19(2)16-12-20(15-6-9-22-10-7-15)8-5-14(16)11-18-17(21)13-3-4-13/h13-16H,3-12H2,1-2H3,(H,18,21)/t14-,16-/m1/s1
InChIKeyZXUNGSGHJOEQHB-GDBMZVCRSA-N
XLogP1.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide (CID 91920946) is N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide is CN(C)[C@@H]1CN(C2CCSCC2)CC[C@@H]1CNC(=O)C1CC1.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
The InChIKey is ZXUNGSGHJOEQHB-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H31N3OS/c1-19(2)16-12-20(15-6-9-22-10-7-15)8-5-14(16)11-18-17(21)13-3-4-13/h13-16H,3-12H2,1-2H3,(H,18,21)/t14-,16-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide has a molecular weight of 325.52 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 91920946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).