(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide

C18H24N4OS — CID 99627252

IUPAC(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCN(C)C[C@@H]1CCN(C(=O)NCc2csc(-c3ccccc3)n2)C1
InChIInChI=1S/C18H24N4OS/c1-21(2)11-14-8-9-22(12-14)18(23)19-10-16-13-24-17(20-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeySRQYMDYHKMGIIY-AWEZNQCLSA-N
MW344.48 g/mol
LogP2.90
Rot. Bonds5

About (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide

(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 99627252) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID99627252
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCN(C)C[C@@H]1CCN(C(=O)NCc2csc(-c3ccccc3)n2)C1
InChIInChI=1S/C18H24N4OS/c1-21(2)11-14-8-9-22(12-14)18(23)19-10-16-13-24-17(20-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeySRQYMDYHKMGIIY-AWEZNQCLSA-N
XLogP2.90
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid
CID 154908373
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
1-N-[(3-methoxyphenyl)methyl]-4-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1,4-dicarboxamide
CID 20973471
ethyl (3R)-3-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 51653163
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
3-[(dimethylamino)methyl]-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 91661425
N,N-dimethyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 78779340
(3S)-3-[(dimethylamino)methyl]-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 99626273
1-N-(2-methoxyphenyl)-4-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1,4-dicarboxamide
CID 20973454
1-N-(2-chlorophenyl)-4-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1,4-dicarboxamide
CID 20973455
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 72916172
(2R)-1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 97145298

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide (CID 99627252) is (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide is CN(C)C[C@@H]1CCN(C(=O)NCc2csc(-c3ccccc3)n2)C1.
What is the InChIKey of (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is SRQYMDYHKMGIIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-21(2)11-14-8-9-22(12-14)18(23)19-10-16-13-24-17(20-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,23)/t14-/m0/s1.
What are the key properties of (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide?
(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99627252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).