tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate

C30H37F3N6O3S — CID 45110978

IUPACtert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate
SMILESCCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1N(/N=C\c1cccc(C)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H37F3N6O3S/c1-9-10-16-38-26(43-25(37-38)28(3,4)5)36-24(40)22-17-20(30(31,32)33)14-15-23(22)39(27(41)42-29(6,7)8)34-18-21-13-11-12-19(2)35-21/h11-15,17-18H,9-10,16H2,1-8H3/b34-18-,36-26-
InChIKeyAQTPCUKHKIDFHL-YBMMYYTLSA-N
MW618.73 g/mol
LogP7.28
Rot. Bonds7

About tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate

tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate (PubChem CID 45110978) has the molecular formula C30H37F3N6O3S and a molecular weight of 618.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate
PubChem CID45110978
Molecular FormulaC30H37F3N6O3S
Molecular Weight618.73 g/mol
Exact Mass618.26
IUPAC Nametert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate
SMILESCCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1N(/N=C\c1cccc(C)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H37F3N6O3S/c1-9-10-16-38-26(43-25(37-38)28(3,4)5)36-24(40)22-17-20(30(31,32)33)14-15-23(22)39(27(41)42-29(6,7)8)34-18-21-13-11-12-19(2)35-21/h11-15,17-18H,9-10,16H2,1-8H3/b34-18-,36-26-
InChIKeyAQTPCUKHKIDFHL-YBMMYYTLSA-N
XLogP7.28
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 57.28
H-Bond Donors ≤ 50
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 tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate (CID 45110978) is tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate is CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1N(/N=C\c1cccc(C)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate?
The InChIKey is AQTPCUKHKIDFHL-YBMMYYTLSA-N. The full InChI is InChI=1S/C30H37F3N6O3S/c1-9-10-16-38-26(43-25(37-38)28(3,4)5)36-24(40)22-17-20(30(31,32)33)14-15-23(22)39(27(41)42-29(6,7)8)34-18-21-13-11-12-19(2)35-21/h11-15,17-18H,9-10,16H2,1-8H3/b34-18-,36-26-.
What are the key properties of tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate?
tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate has a molecular weight of 618.73 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]carbamate is sourced from PubChem (CID 45110978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).