4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C18H21N5O2S2 — CID 51054054

IUPAC4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(-n2cccc2)sc1C(=O)Nc1nnc(C2CCCO2)s1
InChIInChI=1S/C18H21N5O2S2/c1-2-3-7-12-14(26-18(19-12)23-9-4-5-10-23)15(24)20-17-22-21-16(27-17)13-8-6-11-25-13/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,20,22,24)
InChIKeyOVAQHPZACGDCFF-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.23
Rot. Bonds7

About 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 51054054) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID51054054
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(-n2cccc2)sc1C(=O)Nc1nnc(C2CCCO2)s1
InChIInChI=1S/C18H21N5O2S2/c1-2-3-7-12-14(26-18(19-12)23-9-4-5-10-23)15(24)20-17-22-21-16(27-17)13-8-6-11-25-13/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,20,22,24)
InChIKeyOVAQHPZACGDCFF-UHFFFAOYSA-N
XLogP4.23
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 51054054) is 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is CCCCc1nc(-n2cccc2)sc1C(=O)Nc1nnc(C2CCCO2)s1.
What is the InChIKey of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is OVAQHPZACGDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-2-3-7-12-14(26-18(19-12)23-9-4-5-10-23)15(24)20-17-22-21-16(27-17)13-8-6-11-25-13/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,20,22,24).
What are the key properties of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51054054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).