3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C16H21N7O2S2 — CID 16882089

IUPAC3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCn2cnc3c(cnn3C(C)(C)C)c2=O)s1
InChIInChI=1S/C16H21N7O2S2/c1-5-26-15-21-20-14(27-15)19-11(24)6-7-22-9-17-12-10(13(22)25)8-18-23(12)16(2,3)4/h8-9H,5-7H2,1-4H3,(H,19,20,24)
InChIKeyVNZYKRWWSXKSHZ-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.34
Rot. Bonds6

About 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 16882089) has the molecular formula C16H21N7O2S2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID16882089
Molecular FormulaC16H21N7O2S2
Molecular Weight407.53 g/mol
Exact Mass407.12
IUPAC Name3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCn2cnc3c(cnn3C(C)(C)C)c2=O)s1
InChIInChI=1S/C16H21N7O2S2/c1-5-26-15-21-20-14(27-15)19-11(24)6-7-22-9-17-12-10(13(22)25)8-18-23(12)16(2,3)4/h8-9H,5-7H2,1-4H3,(H,19,20,24)
InChIKeyVNZYKRWWSXKSHZ-UHFFFAOYSA-N
XLogP2.34
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-ethylpropanamide
CID 16881949
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 16882084
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 16881983
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methoxyphenyl)propanamide
CID 16882022
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24593522
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16594435
N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 2976248
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 2971653
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 16881884
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 16882089) is 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)CCn2cnc3c(cnn3C(C)(C)C)c2=O)s1.
What is the InChIKey of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is VNZYKRWWSXKSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2S2/c1-5-26-15-21-20-14(27-15)19-11(24)6-7-22-9-17-12-10(13(22)25)8-18-23(12)16(2,3)4/h8-9H,5-7H2,1-4H3,(H,19,20,24).
What are the key properties of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 407.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 16882089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).