N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine

C29H29F3N6S2 — CID 162669454

IUPACN-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
SMILESCCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIInChI=1S/C29H29F3N6S2/c1-3-38-16-22(26(29(30,31)32)35-36-28-34-23-6-4-5-7-25(23)40-28)21-14-19(8-9-24(21)38)27-33-20(17-39-27)15-37-12-10-18(2)11-13-37/h4-9,14,16-18H,3,10-13,15H2,1-2H3,(H,34,36)/b35-26-
InChIKeyPRLSWLLNRUNREN-JYUHDHNASA-N
MW582.72 g/mol
LogP8.00
Rot. Bonds7

About N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine

N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 162669454) has the molecular formula C29H29F3N6S2 and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
PubChem CID162669454
Molecular FormulaC29H29F3N6S2
Molecular Weight582.72 g/mol
Exact Mass582.18
IUPAC NameN-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
SMILESCCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIInChI=1S/C29H29F3N6S2/c1-3-38-16-22(26(29(30,31)32)35-36-28-34-23-6-4-5-7-25(23)40-28)21-14-19(8-9-24(21)38)27-33-20(17-39-27)15-37-12-10-18(2)11-13-37/h4-9,14,16-18H,3,10-13,15H2,1-2H3,(H,34,36)/b35-26-
InChIKeyPRLSWLLNRUNREN-JYUHDHNASA-N
XLogP8.00
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (CID 162669454) is N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21.
What is the InChIKey of N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
The InChIKey is PRLSWLLNRUNREN-JYUHDHNASA-N. The full InChI is InChI=1S/C29H29F3N6S2/c1-3-38-16-22(26(29(30,31)32)35-36-28-34-23-6-4-5-7-25(23)40-28)21-14-19(8-9-24(21)38)27-33-20(17-39-27)15-37-12-10-18(2)11-13-37/h4-9,14,16-18H,3,10-13,15H2,1-2H3,(H,34,36)/b35-26-.
What are the key properties of N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?
N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 582.72 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162669454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).