1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea

C28H27N7O2S — CID 44533696

IUPAC1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c2)cs1
InChIInChI=1S/C28H27N7O2S/c29-26(30)35-28-34-25(17-38-28)19-7-4-8-21(13-19)33-27(36)31-12-11-20-15-32-24-10-9-22(14-23(20)24)37-16-18-5-2-1-3-6-18/h1-10,13-15,17,32H,11-12,16H2,(H2,31,33,36)(H4,29,30,34,35)
InChIKeyOXONONGBRRFEES-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.14
Rot. Bonds9

About 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea

1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea (PubChem CID 44533696) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea
PubChem CID44533696
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c2)cs1
InChIInChI=1S/C28H27N7O2S/c29-26(30)35-28-34-25(17-38-28)19-7-4-8-21(13-19)33-27(36)31-12-11-20-15-32-24-10-9-22(14-23(20)24)37-16-18-5-2-1-3-6-18/h1-10,13-15,17,32H,11-12,16H2,(H2,31,33,36)(H4,29,30,34,35)
InChIKeyOXONONGBRRFEES-UHFFFAOYSA-N
XLogP5.14
TPSA143.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea (CID 44533696) is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea is NC(N)=Nc1nc(-c2cccc(NC(=O)NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c2)cs1.
What is the InChIKey of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea?
The InChIKey is OXONONGBRRFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c29-26(30)35-28-34-25(17-38-28)19-7-4-8-21(13-19)33-27(36)31-12-11-20-15-32-24-10-9-22(14-23(20)24)37-16-18-5-2-1-3-6-18/h1-10,13-15,17,32H,11-12,16H2,(H2,31,33,36)(H4,29,30,34,35).
What are the key properties of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea?
1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea has a molecular weight of 525.64 g/mol, XLogP of 5.14, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 44533696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).