N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

C12H21N5O2S — CID 115357213

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NCC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H21N5O2S/c1-5-6-13-11-17-16-10(20-11)9(19)14-7-8(18)15-12(2,3)4/h5-7H2,1-4H3,(H,13,17)(H,14,19)(H,15,18)
InChIKeyKCIQKGZYMDWLHM-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.00
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 115357213) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID115357213
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NCC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H21N5O2S/c1-5-6-13-11-17-16-10(20-11)9(19)14-7-8(18)15-12(2,3)4/h5-7H2,1-4H3,(H,13,17)(H,14,19)(H,15,18)
InChIKeyKCIQKGZYMDWLHM-UHFFFAOYSA-N
XLogP1.00
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (CID 115357213) is N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)NCC(=O)NC(C)(C)C)s1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KCIQKGZYMDWLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-5-6-13-11-17-16-10(20-11)9(19)14-7-8(18)15-12(2,3)4/h5-7H2,1-4H3,(H,13,17)(H,14,19)(H,15,18).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 115357213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).