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

C26H29N5O3S2 — CID 10301758

IUPACN-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(C)c(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIInChI=1S/C26H29N5O3S2/c1-17-5-6-20(25(34)31-13-11-30(12-14-31)18(2)32)15-22(17)35-23-16-27-26(36-23)28-24(33)19-7-9-21(10-8-19)29(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33)
InChIKeyHJANPQFKWPVSDK-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.23
Rot. Bonds6

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

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 10301758) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID10301758
Molecular FormulaC26H29N5O3S2
Molecular Weight523.68 g/mol
Exact Mass523.17
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(C)c(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIInChI=1S/C26H29N5O3S2/c1-17-5-6-20(25(34)31-13-11-30(12-14-31)18(2)32)15-22(17)35-23-16-27-26(36-23)28-24(33)19-7-9-21(10-8-19)29(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33)
InChIKeyHJANPQFKWPVSDK-UHFFFAOYSA-N
XLogP4.23
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 10301758) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is CC(=O)N1CCN(C(=O)c2ccc(C)c(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1.
What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is HJANPQFKWPVSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-17-5-6-20(25(34)31-13-11-30(12-14-31)18(2)32)15-22(17)35-23-16-27-26(36-23)28-24(33)19-7-9-21(10-8-19)29(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33).
What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 523.68 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 10301758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).