2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole

C16H20N4OS — CID 97381293

IUPAC2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2CCc3ncnc([C@H]4CCOC4)c3CC2)n1
InChIInChI=1S/C16H20N4OS/c1-5-20(9-15-17-4-8-22-15)6-2-14-13(1)16(19-11-18-14)12-3-7-21-10-12/h4,8,11-12H,1-3,5-7,9-10H2/t12-/m0/s1
InChIKeyBQJJQPFWSMPZRX-LBPRGKRZSA-N
MW316.43 g/mol
LogP2.04
Rot. Bonds3

About 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole

2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole (PubChem CID 97381293) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole
PubChem CID97381293
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2CCc3ncnc([C@H]4CCOC4)c3CC2)n1
InChIInChI=1S/C16H20N4OS/c1-5-20(9-15-17-4-8-22-15)6-2-14-13(1)16(19-11-18-14)12-3-7-21-10-12/h4,8,11-12H,1-3,5-7,9-10H2/t12-/m0/s1
InChIKeyBQJJQPFWSMPZRX-LBPRGKRZSA-N
XLogP2.04
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381312
[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 97381333
4-[6-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 75386867
N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 141061386
1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 126440281
4-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]morpholine
CID 45236744
(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124791689
[(3R)-oxolan-3-yl]-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97449429
4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155854927
4-(1,3-thiazol-2-ylmethyl)morpholine-2,6-dione
CID 63789062
N-[(5S)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide
CID 97487342
2-[[7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxymethyl]-1,3-thiazole
CID 131658569

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole (CID 97381293) is 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole is c1csc(CN2CCc3ncnc([C@H]4CCOC4)c3CC2)n1.
What is the InChIKey of 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole?
The InChIKey is BQJJQPFWSMPZRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-5-20(9-15-17-4-8-22-15)6-2-14-13(1)16(19-11-18-14)12-3-7-21-10-12/h4,8,11-12H,1-3,5-7,9-10H2/t12-/m0/s1.
What are the key properties of 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole?
2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole has a molecular weight of 316.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97381293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).