2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide

C23H22FN5O3S — CID 164618299

IUPAC2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide
SMILESCc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(C(=O)N3CCCCC3)c(F)c2)n1
InChIInChI=1S/C23H22FN5O3S/c1-14-7-9-25-23(26-14)28-20(31)17-8-12-33-21(17)27-19(30)15-5-6-16(18(24)13-15)22(32)29-10-3-2-4-11-29/h5-9,12-13H,2-4,10-11H2,1H3,(H,27,30)(H,25,26,28,31)
InChIKeyVADMTGDPEUVMHG-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.12
Rot. Bonds5

About 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide

2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide (PubChem CID 164618299) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide
PubChem CID164618299
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide
SMILESCc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(C(=O)N3CCCCC3)c(F)c2)n1
InChIInChI=1S/C23H22FN5O3S/c1-14-7-9-25-23(26-14)28-20(31)17-8-12-33-21(17)27-19(30)15-5-6-16(18(24)13-15)22(32)29-10-3-2-4-11-29/h5-9,12-13H,2-4,10-11H2,1H3,(H,27,30)(H,25,26,28,31)
InChIKeyVADMTGDPEUVMHG-UHFFFAOYSA-N
XLogP4.12
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl)-N-methylbenzamide
CID 16660135
6-cyclopropyl-N-[3-(cyclopropylcarbamoyl)thiophen-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548356
8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5328640
(18F)Fitm
CID 53233900
5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 16036800
4-fluoro-N-methyl-N-(4-(pyrimidin-4-yl)thiazol-2-yl)benzamide
CID 16038338
N-(4-(6-(ethylamino)pyrimidin-4-yl)thiazol-2-yl)-4-fluoro-N-methylbenzamide
CID 16660140
N-(2-aminophenyl)-4-((4-(thiophen-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570892
N-(2-aminophenyl)-4-((4-(thiazol-2-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570893
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide?
The IUPAC name of 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide (CID 164618299) is 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide?
The canonical SMILES for 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide is Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(C(=O)N3CCCCC3)c(F)c2)n1.
What is the InChIKey of 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide?
The InChIKey is VADMTGDPEUVMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-14-7-9-25-23(26-14)28-20(31)17-8-12-33-21(17)27-19(30)15-5-6-16(18(24)13-15)22(32)29-10-3-2-4-11-29/h5-9,12-13H,2-4,10-11H2,1H3,(H,27,30)(H,25,26,28,31).
What are the key properties of 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide?
2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 164618299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).