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

C19H18F3N9OS — CID 71571641

IUPAC(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C19H18F3N9OS/c1-9-7-30(4-5-31(9)14-13-15(33-8-24-13)29-17(23)28-14)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
InChIKeyZCTXPSAKEXXDMR-VIFPVBQESA-N
MW477.48 g/mol
LogP3.31
Rot. Bonds2

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

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide (PubChem CID 71571641) has the molecular formula C19H18F3N9OS and a molecular weight of 477.48 g/mol. Its IUPAC name is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide
PubChem CID71571641
Molecular FormulaC19H18F3N9OS
Molecular Weight477.48 g/mol
Exact Mass477.13
IUPAC Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C19H18F3N9OS/c1-9-7-30(4-5-31(9)14-13-15(33-8-24-13)29-17(23)28-14)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
InChIKeyZCTXPSAKEXXDMR-VIFPVBQESA-N
XLogP3.31
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 89726625
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CID 117740035
CID 117740035
CID 134912
CID 134912
CID 71678461
CID 71678461
CID 71679630
CID 71679630
CID 71679792
CID 71679792
CID 71680139
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CID 71680142

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide?
The IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide (CID 71571641) is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide is C[C@H]1CN(C(=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-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide?
The InChIKey is ZCTXPSAKEXXDMR-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18F3N9OS/c1-9-7-30(4-5-31(9)14-13-15(33-8-24-13)29-17(23)28-14)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-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide?
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide has a molecular weight of 477.48 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 8 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-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 71571641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).