N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine

C31H25N5OS — CID 127031706

IUPACN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine
SMILESC(=N/Nc1nc(-c2ccc3c(c2)CCCC3)cs1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C31H25N5OS/c1-2-11-26(12-3-1)36-19-25(30(35-36)29-17-24-10-6-7-13-28(24)37-29)18-32-34-31-33-27(20-38-31)23-15-14-21-8-4-5-9-22(21)16-23/h1-3,6-7,10-20H,4-5,8-9H2,(H,33,34)/b32-18+
InChIKeyDNSODRDTBVCASW-KCSSXMTESA-N
MW515.64 g/mol
LogP7.73
Rot. Bonds6

About N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine

N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine (PubChem CID 127031706) has the molecular formula C31H25N5OS and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine
PubChem CID127031706
Molecular FormulaC31H25N5OS
Molecular Weight515.64 g/mol
Exact Mass515.18
IUPAC NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine
SMILESC(=N/Nc1nc(-c2ccc3c(c2)CCCC3)cs1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C31H25N5OS/c1-2-11-26(12-3-1)36-19-25(30(35-36)29-17-24-10-6-7-13-28(24)37-29)18-32-34-31-33-27(20-38-31)23-15-14-21-8-4-5-9-22(21)16-23/h1-3,6-7,10-20H,4-5,8-9H2,(H,33,34)/b32-18+
InChIKeyDNSODRDTBVCASW-KCSSXMTESA-N
XLogP7.73
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine (CID 127031706) is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine is C(=N/Nc1nc(-c2ccc3c(c2)CCCC3)cs1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine?
The InChIKey is DNSODRDTBVCASW-KCSSXMTESA-N. The full InChI is InChI=1S/C31H25N5OS/c1-2-11-26(12-3-1)36-19-25(30(35-36)29-17-24-10-6-7-13-28(24)37-29)18-32-34-31-33-27(20-38-31)23-15-14-21-8-4-5-9-22(21)16-23/h1-3,6-7,10-20H,4-5,8-9H2,(H,33,34)/b32-18+.
What are the key properties of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine?
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine has a molecular weight of 515.64 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 127031706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).