N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide

C16H21N3O2S — CID 47029929

IUPACN-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(/C=C/C(=O)N2CCC(NC(=O)C3CC3)CC2)cs1
InChIInChI=1S/C16H21N3O2S/c1-11-17-14(10-22-11)4-5-15(20)19-8-6-13(7-9-19)18-16(21)12-2-3-12/h4-5,10,12-13H,2-3,6-9H2,1H3,(H,18,21)/b5-4+
InChIKeyDSKVEJOMADTPMC-SNAWJCMRSA-N
MW319.43 g/mol
LogP1.98
Rot. Bonds4

About N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide

N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 47029929) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide
PubChem CID47029929
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(/C=C/C(=O)N2CCC(NC(=O)C3CC3)CC2)cs1
InChIInChI=1S/C16H21N3O2S/c1-11-17-14(10-22-11)4-5-15(20)19-8-6-13(7-9-19)18-16(21)12-2-3-12/h4-5,10,12-13H,2-3,6-9H2,1H3,(H,18,21)/b5-4+
InChIKeyDSKVEJOMADTPMC-SNAWJCMRSA-N
XLogP1.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide (CID 47029929) is N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide is Cc1nc(/C=C/C(=O)N2CCC(NC(=O)C3CC3)CC2)cs1.
What is the InChIKey of N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is DSKVEJOMADTPMC-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-17-14(10-22-11)4-5-15(20)19-8-6-13(7-9-19)18-16(21)12-2-3-12/h4-5,10,12-13H,2-3,6-9H2,1H3,(H,18,21)/b5-4+.
What are the key properties of N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide?
N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 319.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 47029929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).