1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea

C24H29N7O3S — CID 67290861

IUPAC1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-c2nc(C3CCOC(C)(C)C3)cs2)c(-c2cncc(C(=O)NN)c2)cn1
InChIInChI=1S/C24H29N7O3S/c1-4-27-23(33)30-20-8-17(18(12-28-20)15-7-16(11-26-10-15)21(32)31-25)22-29-19(13-35-22)14-5-6-34-24(2,3)9-14/h7-8,10-14H,4-6,9,25H2,1-3H3,(H,31,32)(H2,27,28,30,33)
InChIKeyCCJZEDPYHNZGCY-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea

1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea (PubChem CID 67290861) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea
PubChem CID67290861
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-c2nc(C3CCOC(C)(C)C3)cs2)c(-c2cncc(C(=O)NN)c2)cn1
InChIInChI=1S/C24H29N7O3S/c1-4-27-23(33)30-20-8-17(18(12-28-20)15-7-16(11-26-10-15)21(32)31-25)22-29-19(13-35-22)14-5-6-34-24(2,3)9-14/h7-8,10-14H,4-6,9,25H2,1-3H3,(H,31,32)(H2,27,28,30,33)
InChIKeyCCJZEDPYHNZGCY-UHFFFAOYSA-N
XLogP3.68
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea (CID 67290861) is 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-c2nc(C3CCOC(C)(C)C3)cs2)c(-c2cncc(C(=O)NN)c2)cn1.
What is the InChIKey of 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?
The InChIKey is CCJZEDPYHNZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-4-27-23(33)30-20-8-17(18(12-28-20)15-7-16(11-26-10-15)21(32)31-25)22-29-19(13-35-22)14-5-6-34-24(2,3)9-14/h7-8,10-14H,4-6,9,25H2,1-3H3,(H,31,32)(H2,27,28,30,33).
What are the key properties of 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?
1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea has a molecular weight of 495.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,2-dimethyloxan-4-yl)-1,3-thiazol-2-yl]-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 67290861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).