(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H26N4OS2 — CID 8573983

IUPAC(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)s1
InChIInChI=1S/C19H26N4OS2/c1-6-12-20-17-21-22-18(26-17)25-14(2)16(24)23(19(3,4)5)13-15-10-8-7-9-11-15/h6-11,14H,1,12-13H2,2-5H3,(H,20,21)/t14-/m1/s1
InChIKeyRPLOWZCURAULOD-CQSZACIVSA-N
MW390.58 g/mol
LogP4.44
Rot. Bonds8

About (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8573983) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8573983
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)s1
InChIInChI=1S/C19H26N4OS2/c1-6-12-20-17-21-22-18(26-17)25-14(2)16(24)23(19(3,4)5)13-15-10-8-7-9-11-15/h6-11,14H,1,12-13H2,2-5H3,(H,20,21)/t14-/m1/s1
InChIKeyRPLOWZCURAULOD-CQSZACIVSA-N
XLogP4.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8573983) is (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C=CCNc1nnc(S[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)s1.
What is the InChIKey of (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is RPLOWZCURAULOD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-6-12-20-17-21-22-18(26-17)25-14(2)16(24)23(19(3,4)5)13-15-10-8-7-9-11-15/h6-11,14H,1,12-13H2,2-5H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 390.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8573983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).