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

C25H27N5O4S2 — CID 22170419

IUPACN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2O)CC1
InChIInChI=1S/C25H27N5O4S2/c1-16(31)29-10-12-30(13-11-29)24(34)20-14-19(8-9-21(20)32)35-22-15-26-25(36-22)27-23(33)17-4-6-18(7-5-17)28(2)3/h4-9,14-15,32H,10-13H2,1-3H3,(H,26,27,33)
InChIKeyGKBXPMCATFNHQZ-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.62
Rot. Bonds6

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

N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 22170419) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID22170419
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2O)CC1
InChIInChI=1S/C25H27N5O4S2/c1-16(31)29-10-12-30(13-11-29)24(34)20-14-19(8-9-21(20)32)35-22-15-26-25(36-22)27-23(33)17-4-6-18(7-5-17)28(2)3/h4-9,14-15,32H,10-13H2,1-3H3,(H,26,27,33)
InChIKeyGKBXPMCATFNHQZ-UHFFFAOYSA-N
XLogP3.62
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 22170419) is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2O)CC1.
What is the InChIKey of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is GKBXPMCATFNHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-16(31)29-10-12-30(13-11-29)24(34)20-14-19(8-9-21(20)32)35-22-15-26-25(36-22)27-23(33)17-4-6-18(7-5-17)28(2)3/h4-9,14-15,32H,10-13H2,1-3H3,(H,26,27,33).
What are the key properties of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 525.66 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 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-hydroxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 22170419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).