[(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C18H23N5O3S — CID 154616398

IUPAC[(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)Cc4cscn4)n[nH]3)C2)CC1
InChIInChI=1S/C18H23N5O3S/c1-18(4-5-18)21-17(25)26-13-3-2-11(6-13)14-8-15(23-22-14)20-16(24)7-12-9-27-10-19-12/h8-11,13H,2-7H2,1H3,(H,21,25)(H2,20,22,23,24)/t11-,13+/m0/s1
InChIKeyVLEAKKGOPXOOAV-WCQYABFASA-N
MW389.48 g/mol
LogP2.96
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 154616398) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID154616398
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name[(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)Cc4cscn4)n[nH]3)C2)CC1
InChIInChI=1S/C18H23N5O3S/c1-18(4-5-18)21-17(25)26-13-3-2-11(6-13)14-8-15(23-22-14)20-16(24)7-12-9-27-10-19-12/h8-11,13H,2-7H2,1H3,(H,21,25)(H2,20,22,23,24)/t11-,13+/m0/s1
InChIKeyVLEAKKGOPXOOAV-WCQYABFASA-N
XLogP2.96
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US11014911, Example 159
CID 154616828
US11014911, Example 2
CID 154616857
US11014911, Example 79
CID 155040544
US11014911, Example 403
CID 154616400
US11014911, Example 390
CID 154616469
US11014911, Example 219
CID 154616519
US11014911, Example 254
CID 154616628
US11014911, Example 221
CID 154616839
US11014911, Example 249
CID 154616861
US11014911, Example 352
CID 154616468
US11014911, Example 353
CID 154616486
US11014911, Example 139
CID 154616494

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 154616398) is [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)Cc4cscn4)n[nH]3)C2)CC1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is VLEAKKGOPXOOAV-WCQYABFASA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-18(4-5-18)21-17(25)26-13-3-2-11(6-13)14-8-15(23-22-14)20-16(24)7-12-9-27-10-19-12/h8-11,13H,2-7H2,1H3,(H,21,25)(H2,20,22,23,24)/t11-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 389.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 154616398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).