(2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide

C16H24N4O2S — CID 98481402

IUPAC(2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)/C=C\c1cscn1
InChIInChI=1S/C16H24N4O2S/c1-19(2)16(22)14-5-3-9-20(14)10-4-8-17-15(21)7-6-13-11-23-12-18-13/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,17,21)/b7-6-/t14-/m0/s1
InChIKeyFKQKAURYOIGMGI-AFNCTOJWSA-N
MW336.46 g/mol
LogP1.22
Rot. Bonds7

About (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide

(2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 98481402) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
PubChem CID98481402
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name(2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)/C=C\c1cscn1
InChIInChI=1S/C16H24N4O2S/c1-19(2)16(22)14-5-3-9-20(14)10-4-8-17-15(21)7-6-13-11-23-12-18-13/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,17,21)/b7-6-/t14-/m0/s1
InChIKeyFKQKAURYOIGMGI-AFNCTOJWSA-N
XLogP1.22
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N,N-dimethyl-1-[3-[[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 95330690
(2R)-N,N-dimethyl-1-[3-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 95338435
(2R)-N,N-dimethyl-1-[3-[[(Z)-3-pyridin-2-ylprop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 98481387
N,N-dimethyl-1-[3-(prop-2-enoylamino)propyl]pyrrolidine-2-carboxamide
CID 146106973
(2R)-N,N-dimethyl-1-[3-[(4-methylbenzoyl)amino]propyl]pyrrolidine-2-carboxamide
CID 95303248
(2R)-1-[3-[(4-chlorobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 52860378
(2S)-1-[3-[(2-fluorobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 95287372
(2R)-1-[3-[(3-cyclopropylthiophene-2-carbonyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 95339617
1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111536258
(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide
CID 95296492
1-[3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111867311
(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 95933779

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide (CID 98481402) is (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)/C=C\c1cscn1.
What is the InChIKey of (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is FKQKAURYOIGMGI-AFNCTOJWSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-19(2)16(22)14-5-3-9-20(14)10-4-8-17-15(21)7-6-13-11-23-12-18-13/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,17,21)/b7-6-/t14-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide?
(2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-1-[3-[[(Z)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98481402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).