[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C27H32F2N6O3S3 — CID 10438891

IUPAC[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1
InChIInChI=1S/C27H32F2N6O3S3/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33)
InChIKeyLZMVQXGAMMBDKH-UHFFFAOYSA-N
MW622.79 g/mol
LogP4.47
Rot. Bonds10

About [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10438891) has the molecular formula C27H32F2N6O3S3 and a molecular weight of 622.79 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
PubChem CID10438891
Molecular FormulaC27H32F2N6O3S3
Molecular Weight622.79 g/mol
Exact Mass622.17
IUPAC Name[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1
InChIInChI=1S/C27H32F2N6O3S3/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33)
InChIKeyLZMVQXGAMMBDKH-UHFFFAOYSA-N
XLogP4.47
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.79
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone with MolForge

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Related Compounds

4-{[4-Amino-5-(Pyridin-3-Ylcarbonyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553052
(2-Methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 70696349
1-[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2,6-dimethylpiperidin-4-one
CID 134134519
5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-methylsulfonylpyridine-3-carboxamide
CID 145979860
4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-5-yl)benzenesulfonamide
CID 156013832
2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 70789448
3-[[4-Amino-5-(pyridine-3-carbonyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 71662403
4-(2-methyl-4-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 136032575
7-(3-Aminopyrrolidin-1-yl)-3-benzyl-6-fluoro-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
CID 44338560
CID 134805052
CID 134805052
2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-N-pyridin-2-ylthiophene-3-carboxamide
CID 168284225
4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162395357

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10438891) is [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is CN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.
What is the InChIKey of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is LZMVQXGAMMBDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3S3/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33).
What are the key properties of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 622.79 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10438891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).