N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide

C27H31N5O4S2 — CID 20635410

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCOc1ccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C27H31N5O4S2/c1-18(33)31-11-13-32(14-12-31)26(35)22-15-19(5-10-23(22)36-4)17-37-24-16-28-27(38-24)29-25(34)20-6-8-21(9-7-20)30(2)3/h5-10,15-16H,11-14,17H2,1-4H3,(H,28,29,34)
InChIKeyNEZKYAFRLQAQTL-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.07
Rot. Bonds8

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 20635410) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID20635410
Molecular FormulaC27H31N5O4S2
Molecular Weight553.71 g/mol
Exact Mass553.18
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCOc1ccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C27H31N5O4S2/c1-18(33)31-11-13-32(14-12-31)26(35)22-15-19(5-10-23(22)36-4)17-37-24-16-28-27(38-24)29-25(34)20-6-8-21(9-7-20)30(2)3/h5-10,15-16H,11-14,17H2,1-4H3,(H,28,29,34)
InChIKeyNEZKYAFRLQAQTL-UHFFFAOYSA-N
XLogP4.07
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 20635410) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is COc1ccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is NEZKYAFRLQAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-18(33)31-11-13-32(14-12-31)26(35)22-15-19(5-10-23(22)36-4)17-37-24-16-28-27(38-24)29-25(34)20-6-8-21(9-7-20)30(2)3/h5-10,15-16H,11-14,17H2,1-4H3,(H,28,29,34).
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 553.71 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 20635410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).