5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide

C12H16ClN3O2S2 — CID 80625955

IUPAC5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(c1nnc(Cl)s1)N(CC1CCCO1)C1CCSC1
InChIInChI=1S/C12H16ClN3O2S2/c13-12-15-14-10(20-12)11(17)16(8-3-5-19-7-8)6-9-2-1-4-18-9/h8-9H,1-7H2
InChIKeyYHANUTSTTGPTAU-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.32
Rot. Bonds4

About 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625955) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625955
Molecular FormulaC12H16ClN3O2S2
Molecular Weight333.87 g/mol
Exact Mass333.04
IUPAC Name5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(c1nnc(Cl)s1)N(CC1CCCO1)C1CCSC1
InChIInChI=1S/C12H16ClN3O2S2/c13-12-15-14-10(20-12)11(17)16(8-3-5-19-7-8)6-9-2-1-4-18-9/h8-9H,1-7H2
InChIKeyYHANUTSTTGPTAU-UHFFFAOYSA-N
XLogP2.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-2-carboxamide
CID 97078581
5-bromo-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)furan-2-carboxamide
CID 55613442
5-chloro-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyridine-3-carboxamide
CID 97313157
2-amino-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide
CID 60944233
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]thiophene-3-carboxamide
CID 97008483
5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-3-carboxamide
CID 96562097
5-[[(2R)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 125153508
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyrrole-2-carboxamide
CID 97067533
N-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-yl-N-[(3R)-thiolan-3-yl]-1,2-oxazole-5-carboxamide
CID 95376670
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide
CID 95326524
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083953
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083951

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide (CID 80625955) is 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide is O=C(c1nnc(Cl)s1)N(CC1CCCO1)C1CCSC1.
What is the InChIKey of 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YHANUTSTTGPTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S2/c13-12-15-14-10(20-12)11(17)16(8-3-5-19-7-8)6-9-2-1-4-18-9/h8-9H,1-7H2.
What are the key properties of 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 333.87 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).