1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

C30H37N3O5S — CID 67318601

IUPAC1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESC=CC(=O)N(CC(C)N(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C1CCCCCC1
InChIInChI=1S/C30H37N3O5S/c1-3-26(35)33(23-13-9-4-5-10-14-23)18-20(2)32(30(37)38)19-22(17-21-11-7-6-8-12-21)24-15-16-25(34)27-28(24)39-29(36)31-27/h3,6-8,11-12,15-16,20,22-23,34H,1,4-5,9-10,13-14,17-19H2,2H3,(H,31,36)(H,37,38)
InChIKeyONZXMIDOXSGFRL-UHFFFAOYSA-N
MW551.71 g/mol
LogP5.73
Rot. Bonds10

About 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (PubChem CID 67318601) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
PubChem CID67318601
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESC=CC(=O)N(CC(C)N(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C1CCCCCC1
InChIInChI=1S/C30H37N3O5S/c1-3-26(35)33(23-13-9-4-5-10-14-23)18-20(2)32(30(37)38)19-22(17-21-11-7-6-8-12-21)24-15-16-25(34)27-28(24)39-29(36)31-27/h3,6-8,11-12,15-16,20,22-23,34H,1,4-5,9-10,13-14,17-19H2,2H3,(H,31,36)(H,37,38)
InChIKeyONZXMIDOXSGFRL-UHFFFAOYSA-N
XLogP5.73
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The IUPAC name of 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (CID 67318601) is 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.
What is the SMILES notation for 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The canonical SMILES for 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is C=CC(=O)N(CC(C)N(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C1CCCCCC1.
What is the InChIKey of 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The InChIKey is ONZXMIDOXSGFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-3-26(35)33(23-13-9-4-5-10-14-23)18-20(2)32(30(37)38)19-22(17-21-11-7-6-8-12-21)24-15-16-25(34)27-28(24)39-29(36)31-27/h3,6-8,11-12,15-16,20,22-23,34H,1,4-5,9-10,13-14,17-19H2,2H3,(H,31,36)(H,37,38).
What are the key properties of 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid has a molecular weight of 551.71 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 67318601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).