[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate

C19H18F3N9O2S — CID 122444176

IUPAC[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate
SMILESC[C@H]1CN(OC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C19H18F3N9O2S/c1-9-7-30(4-5-31(9)14-13-15(34-8-24-13)29-17(23)28-14)33-18(32)25-10-2-3-11-12(6-10)27-16(26-11)19(20,21)22/h2-3,6,8-9H,4-5,7H2,1H3,(H,25,32)(H,26,27)(H2,23,28,29)/t9-/m0/s1
InChIKeyHOXOLGGPEDYTIB-VIFPVBQESA-N
MW493.48 g/mol
LogP3.24
Rot. Bonds3

About [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate

[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate (PubChem CID 122444176) has the molecular formula C19H18F3N9O2S and a molecular weight of 493.48 g/mol. Its IUPAC name is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate
PubChem CID122444176
Molecular FormulaC19H18F3N9O2S
Molecular Weight493.48 g/mol
Exact Mass493.13
IUPAC Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate
SMILESC[C@H]1CN(OC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C19H18F3N9O2S/c1-9-7-30(4-5-31(9)14-13-15(34-8-24-13)29-17(23)28-14)33-18(32)25-10-2-3-11-12(6-10)27-16(26-11)19(20,21)22/h2-3,6,8-9H,4-5,7H2,1H3,(H,25,32)(H,26,27)(H2,23,28,29)/t9-/m0/s1
InChIKeyHOXOLGGPEDYTIB-VIFPVBQESA-N
XLogP3.24
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate (CID 122444176) is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate is C[C@H]1CN(OC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)CCN1c1nc(N)nc2scnc12.
What is the InChIKey of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate?
The InChIKey is HOXOLGGPEDYTIB-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18F3N9O2S/c1-9-7-30(4-5-31(9)14-13-15(34-8-24-13)29-17(23)28-14)33-18(32)25-10-2-3-11-12(6-10)27-16(26-11)19(20,21)22/h2-3,6,8-9H,4-5,7H2,1H3,(H,25,32)(H,26,27)(H2,23,28,29)/t9-/m0/s1.
What are the key properties of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate?
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate has a molecular weight of 493.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 122444176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).