N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

C21H23FN4OS2 — CID 56684572

IUPACN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2nccs2)CC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H23FN4OS2/c22-17-6-4-16(5-7-17)20(18-3-1-13-28-18)24-19(27)15-25-9-2-10-26(12-11-25)21-23-8-14-29-21/h1,3-8,13-14,20H,2,9-12,15H2,(H,24,27)
InChIKeyPNVJNCZGBTZBGC-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.76
Rot. Bonds6

About N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (PubChem CID 56684572) has the molecular formula C21H23FN4OS2 and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
PubChem CID56684572
Molecular FormulaC21H23FN4OS2
Molecular Weight430.57 g/mol
Exact Mass430.13
IUPAC NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2nccs2)CC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H23FN4OS2/c22-17-6-4-16(5-7-17)20(18-3-1-13-28-18)24-19(27)15-25-9-2-10-26(12-11-25)21-23-8-14-29-21/h1,3-8,13-14,20H,2,9-12,15H2,(H,24,27)
InChIKeyPNVJNCZGBTZBGC-UHFFFAOYSA-N
XLogP3.76
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 52510657
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036024
N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 52763089
2-(azepan-1-yl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]acetamide
CID 91773846
methyl 1-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754723
N-[cyclopropyl(phenyl)methyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 86919337
(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120903
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46444318
2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46571477
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46429206

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (CID 56684572) is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(c2nccs2)CC1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is PNVJNCZGBTZBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS2/c22-17-6-4-16(5-7-17)20(18-3-1-13-28-18)24-19(27)15-25-9-2-10-26(12-11-25)21-23-8-14-29-21/h1,3-8,13-14,20H,2,9-12,15H2,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 56684572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).