N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide

C28H32N4O5S2 — CID 20635527

IUPACN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C28H32N4O5S2/c1-17(2)37-21-8-6-20(7-9-21)26(34)30-28-29-16-25(39-28)38-24-15-22(23(36-5)14-18(24)3)27(35)32-12-10-31(11-13-32)19(4)33/h6-9,14-17H,10-13H2,1-5H3,(H,29,30,34)
InChIKeyRFOUCZFAGRAPFU-UHFFFAOYSA-N
MW568.72 g/mol
LogP4.96
Rot. Bonds8

About N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 20635527) has the molecular formula C28H32N4O5S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
PubChem CID20635527
Molecular FormulaC28H32N4O5S2
Molecular Weight568.72 g/mol
Exact Mass568.18
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C28H32N4O5S2/c1-17(2)37-21-8-6-20(7-9-21)26(34)30-28-29-16-25(39-28)38-24-15-22(23(36-5)14-18(24)3)27(35)32-12-10-31(11-13-32)19(4)33/h6-9,14-17H,10-13H2,1-5H3,(H,29,30,34)
InChIKeyRFOUCZFAGRAPFU-UHFFFAOYSA-N
XLogP4.96
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide (CID 20635527) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is RFOUCZFAGRAPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S2/c1-17(2)37-21-8-6-20(7-9-21)26(34)30-28-29-16-25(39-28)38-24-15-22(23(36-5)14-18(24)3)27(35)32-12-10-31(11-13-32)19(4)33/h6-9,14-17H,10-13H2,1-5H3,(H,29,30,34).
What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 568.72 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 20635527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).