3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide

C22H31F2N5O4S — CID 154429870

About 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 154429870) has the molecular formula C22H31F2N5O4S and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 154429870
• Molecular Formula: C22H31F2N5O4S
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.21
• IUPAC Name: 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: CC1(F)C=CC(F)=CC1COc1nsc(NC(=O)NCCCCN2CCCC2CO)c1C(N)=O
• InChI: InChI=1S/C22H31F2N5O4S/c1-22(24)7-6-15(23)11-14(22)13-33-19-17(18(25)31)20(34-28-19)27-21(32)26-8-2-3-9-29-10-4-5-16(29)12-30/h6-7,11,14,16,30H,2-5,8-10,12-13H2,1H3,(H2,25,31)(H2,26,27,32)
• InChIKey: VFAYAGZPRWMZNR-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 129.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 154429870) is 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is CC1(F)C=CC(F)=CC1COc1nsc(NC(=O)NCCCCN2CCCC2CO)c1C(N)=O.

What is the InChIKey of 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The InChIKey is VFAYAGZPRWMZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O4S/c1-22(24)7-6-15(23)11-14(22)13-33-19-17(18(25)31)20(34-28-19)27-21(32)26-8-2-3-9-29-10-4-5-16(29)12-30/h6-7,11,14,16,30H,2-5,8-10,12-13H2,1H3,(H2,25,31)(H2,26,27,32).

What are the key properties of 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 2.75, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 154429870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).