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

C17H27N3OS — CID 91921003

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)[C@@H]1CN(Cc2ccsc2)CC[C@@H]1CNC(=O)C1CC1
InChIInChI=1S/C17H27N3OS/c1-19(2)16-11-20(10-13-6-8-22-12-13)7-5-15(16)9-18-17(21)14-3-4-14/h6,8,12,14-16H,3-5,7,9-11H2,1-2H3,(H,18,21)/t15-,16-/m1/s1
InChIKeyMPHMDZFXSDUJQB-HZPDHXFCSA-N
MW321.49 g/mol
LogP2.03
Rot. Bonds6

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

N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide (PubChem CID 91921003) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide
PubChem CID91921003
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)[C@@H]1CN(Cc2ccsc2)CC[C@@H]1CNC(=O)C1CC1
InChIInChI=1S/C17H27N3OS/c1-19(2)16-11-20(10-13-6-8-22-12-13)7-5-15(16)9-18-17(21)14-3-4-14/h6,8,12,14-16H,3-5,7,9-11H2,1-2H3,(H,18,21)/t15-,16-/m1/s1
InChIKeyMPHMDZFXSDUJQB-HZPDHXFCSA-N
XLogP2.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.03
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-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide (CID 91921003) is N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide is CN(C)[C@@H]1CN(Cc2ccsc2)CC[C@@H]1CNC(=O)C1CC1.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
The InChIKey is MPHMDZFXSDUJQB-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-19(2)16-11-20(10-13-6-8-22-12-13)7-5-15(16)9-18-17(21)14-3-4-14/h6,8,12,14-16H,3-5,7,9-11H2,1-2H3,(H,18,21)/t15-,16-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide has a molecular weight of 321.49 g/mol, XLogP of 2.03, 6 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-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 91921003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).