N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H22FN3O3S2 — CID 60531752

IUPACN-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1Cc1ccccc1F
InChIInChI=1S/C22H22FN3O3S2/c1-15-20(14-17-6-2-3-7-19(17)23)30-22(24-15)25-21(27)16-8-10-18(11-9-16)31(28,29)26-12-4-5-13-26/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,25,27)
InChIKeyCIXNDCSPDMLWBB-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.22
Rot. Bonds6

About N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 60531752) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID60531752
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC NameN-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1Cc1ccccc1F
InChIInChI=1S/C22H22FN3O3S2/c1-15-20(14-17-6-2-3-7-19(17)23)30-22(24-15)25-21(27)16-8-10-18(11-9-16)31(28,29)26-12-4-5-13-26/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,25,27)
InChIKeyCIXNDCSPDMLWBB-UHFFFAOYSA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbutanamide
CID 112846129
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121122580
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 55895680
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3540280
ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 52699326
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
2-amino-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 120589562
N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71938657

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 60531752) is N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1nc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1Cc1ccccc1F.
What is the InChIKey of N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CIXNDCSPDMLWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-15-20(14-17-6-2-3-7-19(17)23)30-22(24-15)25-21(27)16-8-10-18(11-9-16)31(28,29)26-12-4-5-13-26/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,25,27).
What are the key properties of N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 459.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 60531752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).