N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H26F2N6O2S — CID 90072374

IUPACN-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1[C@@H](C)CN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnn2C)CC[C@@H]1N
InChIInChI=1S/C22H26F2N6O2S/c1-12-10-30(8-7-15(25)19(12)32-3)22-16(9-26-29(22)2)27-20(31)17-11-33-21(28-17)18-13(23)5-4-6-14(18)24/h4-6,9,11-12,15,19H,7-8,10,25H2,1-3H3,(H,27,31)/t12-,15-,19-/m0/s1
InChIKeyVFIUAQQQYBNDRV-ODYMNIRHSA-N
MW476.55 g/mol
LogP3.26
Rot. Bonds5

About N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 90072374) has the molecular formula C22H26F2N6O2S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID90072374
Molecular FormulaC22H26F2N6O2S
Molecular Weight476.55 g/mol
Exact Mass476.18
IUPAC NameN-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1[C@@H](C)CN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnn2C)CC[C@@H]1N
InChIInChI=1S/C22H26F2N6O2S/c1-12-10-30(8-7-15(25)19(12)32-3)22-16(9-26-29(22)2)27-20(31)17-11-33-21(28-17)18-13(23)5-4-6-14(18)24/h4-6,9,11-12,15,19H,7-8,10,25H2,1-3H3,(H,27,31)/t12-,15-,19-/m0/s1
InChIKeyVFIUAQQQYBNDRV-ODYMNIRHSA-N
XLogP3.26
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

[[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol
CID 134387696
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S)-3-fluoropyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58464735
5-amino-2-(2,6-difluorophenyl)-N-[5-(3-fluoropyrrolidin-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 67437258
5-amino-N-[5-(4-amino-5-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 76794440
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-N-[5-[(3R)-3-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482781
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084
N-[4-(3-amino-4-fluoro-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67500033
N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 59455739
2-(2,6-difluorophenyl)-N-[5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,2-thiazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71261832
N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 152845077

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 90072374) is N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CO[C@H]1[C@@H](C)CN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnn2C)CC[C@@H]1N.
What is the InChIKey of N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VFIUAQQQYBNDRV-ODYMNIRHSA-N. The full InChI is InChI=1S/C22H26F2N6O2S/c1-12-10-30(8-7-15(25)19(12)32-3)22-16(9-26-29(22)2)27-20(31)17-11-33-21(28-17)18-13(23)5-4-6-14(18)24/h4-6,9,11-12,15,19H,7-8,10,25H2,1-3H3,(H,27,31)/t12-,15-,19-/m0/s1.
What are the key properties of N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).