N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide

C21H27FN4O2S — CID 108750827

IUPACN-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide
SMILESCc1nc(NC(=O)CCC(=O)Nc2ccc(F)cc2)sc1CN1CCC(C)CC1
InChIInChI=1S/C21H27FN4O2S/c1-14-9-11-26(12-10-14)13-18-15(2)23-21(29-18)25-20(28)8-7-19(27)24-17-5-3-16(22)4-6-17/h3-6,14H,7-13H2,1-2H3,(H,24,27)(H,23,25,28)
InChIKeyPLRGMFYFZHXRKD-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.18
Rot. Bonds7

About N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide

N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide (PubChem CID 108750827) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide
PubChem CID108750827
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC NameN-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide
SMILESCc1nc(NC(=O)CCC(=O)Nc2ccc(F)cc2)sc1CN1CCC(C)CC1
InChIInChI=1S/C21H27FN4O2S/c1-14-9-11-26(12-10-14)13-18-15(2)23-21(29-18)25-20(28)8-7-19(27)24-17-5-3-16(22)4-6-17/h3-6,14H,7-13H2,1-2H3,(H,24,27)(H,23,25,28)
InChIKeyPLRGMFYFZHXRKD-UHFFFAOYSA-N
XLogP4.18
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(4-fluorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]butanediamide
CID 108760674
2-(1-adamantyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108750801
2-(4-bromophenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108726788
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 108726673
4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108750890
4-(4-ethylphenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108750889
2,2-dimethyl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 108726727
2-methyl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108726679
2-chloro-6-fluoro-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 108726723
3-indolo[3,2-b]quinoxalin-6-yl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 108726768
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
(E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108750838

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide (CID 108750827) is N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide is Cc1nc(NC(=O)CCC(=O)Nc2ccc(F)cc2)sc1CN1CCC(C)CC1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide?
The InChIKey is PLRGMFYFZHXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-14-9-11-26(12-10-14)13-18-15(2)23-21(29-18)25-20(28)8-7-19(27)24-17-5-3-16(22)4-6-17/h3-6,14H,7-13H2,1-2H3,(H,24,27)(H,23,25,28).
What are the key properties of N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide?
N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide has a molecular weight of 418.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide is sourced from PubChem (CID 108750827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).