N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

C20H21F2N5O2S — CID 55965595

IUPACN-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)Nc3ccc(OC(F)F)c4ncccc34)CC2)cs1
InChIInChI=1S/C20H21F2N5O2S/c1-13-24-14(12-30-13)11-26-7-9-27(10-8-26)20(28)25-16-4-5-17(29-19(21)22)18-15(16)3-2-6-23-18/h2-6,12,19H,7-11H2,1H3,(H,25,28)
InChIKeyYVAFLAIXMRSNIT-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.95
Rot. Bonds5

About N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 55965595) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
PubChem CID55965595
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC NameN-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)Nc3ccc(OC(F)F)c4ncccc34)CC2)cs1
InChIInChI=1S/C20H21F2N5O2S/c1-13-24-14(12-30-13)11-26-7-9-27(10-8-26)20(28)25-16-4-5-17(29-19(21)22)18-15(16)3-2-6-23-18/h2-6,12,19H,7-11H2,1H3,(H,25,28)
InChIKeyYVAFLAIXMRSNIT-UHFFFAOYSA-N
XLogP3.95
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[8-(difluoromethoxy)quinolin-5-yl]-3-hydroxypiperidine-1-carboxamide
CID 95665624
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55698122
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 154837717
3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea
CID 60554221
N-cyclopentyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 38204358
(2R)-N-[5-(difluoromethoxy)quinolin-8-yl]-2-methylmorpholine-4-carboxamide
CID 129399292
(2S)-N-[5-(difluoromethoxy)quinolin-8-yl]-2-methylmorpholine-4-carboxamide
CID 129399293
(3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077432
3-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl-methylamino]propanoic acid
CID 122077436
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741

Frequently Asked Questions

What is the IUPAC name of N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide (CID 55965595) is N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide is Cc1nc(CN2CCN(C(=O)Nc3ccc(OC(F)F)c4ncccc34)CC2)cs1.
What is the InChIKey of N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is YVAFLAIXMRSNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-13-24-14(12-30-13)11-26-7-9-27(10-8-26)20(28)25-16-4-5-17(29-19(21)22)18-15(16)3-2-6-23-18/h2-6,12,19H,7-11H2,1H3,(H,25,28).
What are the key properties of N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(difluoromethoxy)quinolin-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55965595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).