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

C28H33N5O4S2 — CID 20635526

IUPACN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide
SMILESCCNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCN(C(C)=O)CC4)c(OC)cc3C)s2)cc1
InChIInChI=1S/C28H33N5O4S2/c1-5-29-16-20-6-8-21(9-7-20)26(35)31-28-30-17-25(39-28)38-24-15-22(23(37-4)14-18(24)2)27(36)33-12-10-32(11-13-33)19(3)34/h6-9,14-15,17,29H,5,10-13,16H2,1-4H3,(H,30,31,35)
InChIKeyOQNIMKVDOJIQID-UHFFFAOYSA-N
MW567.74 g/mol
LogP4.28
Rot. Bonds9

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

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide (PubChem CID 20635526) has the molecular formula C28H33N5O4S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide
PubChem CID20635526
Molecular FormulaC28H33N5O4S2
Molecular Weight567.74 g/mol
Exact Mass567.20
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide
SMILESCCNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCN(C(C)=O)CC4)c(OC)cc3C)s2)cc1
InChIInChI=1S/C28H33N5O4S2/c1-5-29-16-20-6-8-21(9-7-20)26(35)31-28-30-17-25(39-28)38-24-15-22(23(37-4)14-18(24)2)27(36)33-12-10-32(11-13-33)19(3)34/h6-9,14-15,17,29H,5,10-13,16H2,1-4H3,(H,30,31,35)
InChIKeyOQNIMKVDOJIQID-UHFFFAOYSA-N
XLogP4.28
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.74
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-4-(ethylaminomethyl)benzamide?
The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide (CID 20635526) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide.
What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide?
The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide is CCNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCN(C(C)=O)CC4)c(OC)cc3C)s2)cc1.
What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide?
The InChIKey is OQNIMKVDOJIQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S2/c1-5-29-16-20-6-8-21(9-7-20)26(35)31-28-30-17-25(39-28)38-24-15-22(23(37-4)14-18(24)2)27(36)33-12-10-32(11-13-33)19(3)34/h6-9,14-15,17,29H,5,10-13,16H2,1-4H3,(H,30,31,35).
What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide?
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(ethylaminomethyl)benzamide has a molecular weight of 567.74 g/mol, XLogP of 4.28, 9 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]-4-(ethylaminomethyl)benzamide is sourced from PubChem (CID 20635526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).