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

C27H31N5O3S2 — CID 22170436

IUPACN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc(C)c2C)CC1
InChIInChI=1S/C27H31N5O3S2/c1-17-14-22(15-23(18(17)2)26(35)32-12-10-31(11-13-32)19(3)33)36-24-16-28-27(37-24)29-25(34)20-6-8-21(9-7-20)30(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,28,29,34)
InChIKeyNSUWPDMYMLHMAE-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.53
Rot. Bonds6

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

N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 22170436) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID22170436
Molecular FormulaC27H31N5O3S2
Molecular Weight537.71 g/mol
Exact Mass537.19
IUPAC NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc(C)c2C)CC1
InChIInChI=1S/C27H31N5O3S2/c1-17-14-22(15-23(18(17)2)26(35)32-12-10-31(11-13-32)19(3)33)36-24-16-28-27(37-24)29-25(34)20-6-8-21(9-7-20)30(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,28,29,34)
InChIKeyNSUWPDMYMLHMAE-UHFFFAOYSA-N
XLogP4.53
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 22170436) is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]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)cc(C)c2C)CC1.
What is the InChIKey of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is NSUWPDMYMLHMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2/c1-17-14-22(15-23(18(17)2)26(35)32-12-10-31(11-13-32)19(3)33)36-24-16-28-27(37-24)29-25(34)20-6-8-21(9-7-20)30(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,28,29,34).
What are the key properties of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 537.71 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 22170436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).