(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

C22H29N7OS — CID 58809488

IUPAC(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3nccs3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C22H29N7OS/c1-15(2)20(21(23)30)27-22-16-5-3-4-6-17(16)25-18(26-22)13-28-8-10-29(11-9-28)14-19-24-7-12-31-19/h3-7,12,15,20H,8-11,13-14H2,1-2H3,(H2,23,30)(H,25,26,27)/t20-/m0/s1
InChIKeyGYRZYGFPZMOSCH-FQEVSTJZSA-N
MW439.59 g/mol
LogP2.33
Rot. Bonds8

About (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58809488) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58809488
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3nccs3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C22H29N7OS/c1-15(2)20(21(23)30)27-22-16-5-3-4-6-17(16)25-18(26-22)13-28-8-10-29(11-9-28)14-19-24-7-12-31-19/h3-7,12,15,20H,8-11,13-14H2,1-2H3,(H2,23,30)(H,25,26,27)/t20-/m0/s1
InChIKeyGYRZYGFPZMOSCH-FQEVSTJZSA-N
XLogP2.33
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58809488) is (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CC(C)[C@H](Nc1nc(CN2CCN(Cc3nccs3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is GYRZYGFPZMOSCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-15(2)20(21(23)30)27-22-16-5-3-4-6-17(16)25-18(26-22)13-28-8-10-29(11-9-28)14-19-24-7-12-31-19/h3-7,12,15,20H,8-11,13-14H2,1-2H3,(H2,23,30)(H,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 439.59 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58809488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).