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

C26H29N5O4S2 — CID 20635412

IUPACN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCOc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C26H29N5O4S2/c1-17(32)30-11-13-31(14-12-30)25(34)21-15-20(9-10-22(21)35-4)36-23-16-27-26(37-23)28-24(33)18-5-7-19(8-6-18)29(2)3/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33)
InChIKeyYWVLIRJSHTUKIM-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.93
Rot. Bonds7

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

N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 20635412) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID20635412
Molecular FormulaC26H29N5O4S2
Molecular Weight539.68 g/mol
Exact Mass539.17
IUPAC NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCOc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C26H29N5O4S2/c1-17(32)30-11-13-31(14-12-30)25(34)21-15-20(9-10-22(21)35-4)36-23-16-27-26(37-23)28-24(33)18-5-7-19(8-6-18)29(2)3/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33)
InChIKeyYWVLIRJSHTUKIM-UHFFFAOYSA-N
XLogP3.93
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.93
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]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 20635412) is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is COc1ccc(Sc2cnc(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]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is YWVLIRJSHTUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-17(32)30-11-13-31(14-12-30)25(34)21-15-20(9-10-22(21)35-4)36-23-16-27-26(37-23)28-24(33)18-5-7-19(8-6-18)29(2)3/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33).
What are the key properties of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 539.68 g/mol, XLogP of 3.93, 7 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]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 20635412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).