N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide

C22H26N4O5S2 — CID 20635516

IUPACN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3(O)CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O5S2/c1-13-10-16(31-3)15(19(28)26-8-6-25(7-9-26)14(2)27)11-17(13)32-18-12-23-21(33-18)24-20(29)22(30)4-5-22/h10-12,30H,4-9H2,1-3H3,(H,23,24,29)
InChIKeyNXXISRWZYYSYKI-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.38
Rot. Bonds6

About N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide (PubChem CID 20635516) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide
PubChem CID20635516
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3(O)CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O5S2/c1-13-10-16(31-3)15(19(28)26-8-6-25(7-9-26)14(2)27)11-17(13)32-18-12-23-21(33-18)24-20(29)22(30)4-5-22/h10-12,30H,4-9H2,1-3H3,(H,23,24,29)
InChIKeyNXXISRWZYYSYKI-UHFFFAOYSA-N
XLogP2.38
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[5-[[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 22170423
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 168849856
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]benzamide
CID 76961553
N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 142348020
N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
CID 134517994
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517721
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide
CID 168849862
N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
CID 148992056
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide
CID 170037051
N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 142348012
1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
CID 20635216
N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide
CID 134518138

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide?
The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide (CID 20635516) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide is COc1cc(C)c(Sc2cnc(NC(=O)C3(O)CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide?
The InChIKey is NXXISRWZYYSYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-13-10-16(31-3)15(19(28)26-8-6-25(7-9-26)14(2)27)11-17(13)32-18-12-23-21(33-18)24-20(29)22(30)4-5-22/h10-12,30H,4-9H2,1-3H3,(H,23,24,29).
What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide?
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 20635516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).